# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k3[ir(cn)6]
_database_code_depnum_ccdc_archive 'CCDC 1935826'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_date             2019-06-21T07:41:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 Ir N6, 3(K)'
_chemical_formula_sum            'C6 Ir K3 N6'
_chemical_formula_weight         465.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   10.5320(4)
_cell_length_b                   8.4511(3)
_cell_length_c                   13.5945(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1210.01(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26.46

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.021
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_T_max  0.786

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_number            30455
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.567
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             1232
_reflns_number_gt                853
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+1.1683P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1232
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.017
_refine_ls_wR_factor_ref         0.0426
_refine_ls_wR_factor_gt          0.0385
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.128

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0 0.12395(3) 0.25 0.01749(8) Uani 1 2 d S T P . .
K1 K 0 0.62825(18) 0.25 0.0273(3) Uani 1 2 d S T P . .
K2 K 0.26926(9) 0.12313(14) -0.00185(7) 0.0391(2) Uani 1 1 d . . . . .
C1 C 0.0565(4) -0.0435(4) 0.1526(3) 0.0248(8) Uani 1 1 d . . . . .
N1 N 0.0885(3) -0.1384(4) 0.0982(3) 0.0407(8) Uani 1 1 d . . . . .
C2 C 0.0554(4) 0.2939(4) 0.1542(3) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.0857(4) 0.3932(4) 0.1014(3) 0.0380(8) Uani 1 1 d . . . . .
C3 C 0.1737(3) 0.1238(5) 0.3130(2) 0.0241(7) Uani 1 1 d . . . . .
N3 N 0.2707(3) 0.1255(6) 0.3510(2) 0.0339(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C3 2.019(4) . ?
Ir C3 2.019(4) 4 ?
Ir C2 2.025(4) 4 ?
Ir C2 2.025(4) . ?
Ir C1 2.027(4) . ?
Ir C1 2.027(4) 4 ?
K1 N3 2.778(3) 7_665 ?
K1 N3 2.778(3) 6_566 ?
K1 N2 2.973(4) . ?
K1 N2 2.973(4) 4 ?
K1 N1 3.003(4) 4_565 ?
K1 N1 3.003(4) 1_565 ?
K1 C1 3.131(4) 4_565 ?
K1 C1 3.131(4) 1_565 ?
K1 C2 3.166(4) . ?
K1 C2 3.166(4) 4 ?
K1 K2 4.1988(9) 7_665 ?
K1 K2 4.1988(9) 6_566 ?
K2 N2 2.843(3) 7_655 ?
K2 N1 2.856(4) 7_665 ?
K2 N3 2.901(4) 8 ?
K2 N3 2.949(4) 2_554 ?
K2 N1 3.218(4) . ?
K2 N2 3.304(4) . ?
K2 C3 3.357(4) 2_554 ?
K2 C1 3.378(4) . ?
K2 C2 3.414(4) . ?
K2 C3 3.421(4) 8 ?
K2 K2 4.2449(2) 7_665 ?
C1 N1 1.142(5) . ?
C2 N2 1.149(5) . ?
C3 N3 1.145(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ir C3 179.9(2) . 4 ?
C3 Ir C2 89.36(15) . 4 ?
C3 Ir C2 90.69(15) 4 4 ?
C3 Ir C2 90.69(15) . . ?
C3 Ir C2 89.36(15) 4 . ?
C2 Ir C2 89.6(2) 4 . ?
C3 Ir C1 90.62(15) . . ?
C3 Ir C1 89.34(16) 4 . ?
C2 Ir C1 179.09(16) 4 . ?
C2 Ir C1 89.45(13) . . ?
C3 Ir C1 89.34(16) . 4 ?
C3 Ir C1 90.62(15) 4 4 ?
C2 Ir C1 89.45(13) 4 4 ?
C2 Ir C1 179.09(16) . 4 ?
C1 Ir C1 91.5(2) . 4 ?
N3 K1 N3 179.0(2) 7_665 6_566 ?
N3 K1 N2 93.79(11) 7_665 . ?
N3 K1 N2 85.57(11) 6_566 . ?
N3 K1 N2 85.57(11) 7_665 4 ?
N3 K1 N2 93.79(11) 6_566 4 ?
N2 K1 N2 96.16(13) . 4 ?
N3 K1 N1 86.33(11) 7_665 4_565 ?
N3 K1 N1 94.30(11) 6_566 4_565 ?
N2 K1 N1 179.12(11) . 4_565 ?
N2 K1 N1 82.98(8) 4 4_565 ?
N3 K1 N1 94.30(11) 7_665 1_565 ?
N3 K1 N1 86.33(11) 6_566 1_565 ?
N2 K1 N1 82.98(8) . 1_565 ?
N2 K1 N1 179.12(11) 4 1_565 ?
N1 K1 N1 97.88(14) 4_565 1_565 ?
N3 K1 C1 87.92(12) 7_665 4_565 ?
N3 K1 C1 92.94(12) 6_566 4_565 ?
N2 K1 C1 159.54(11) . 4_565 ?
N2 K1 C1 104.30(9) 4 4_565 ?
N1 K1 C1 21.32(9) 4_565 4_565 ?
N1 K1 C1 76.56(11) 1_565 4_565 ?
N3 K1 C1 92.94(12) 7_665 1_565 ?
N3 K1 C1 87.92(12) 6_566 1_565 ?
N2 K1 C1 104.30(9) . 1_565 ?
N2 K1 C1 159.54(11) 4 1_565 ?
N1 K1 C1 76.56(11) 4_565 1_565 ?
N1 K1 C1 21.32(9) 1_565 1_565 ?
C1 K1 C1 55.24(15) 4_565 1_565 ?
N3 K1 C2 92.03(12) 7_665 . ?
N3 K1 C2 87.11(12) 6_566 . ?
N2 K1 C2 21.28(9) . . ?
N2 K1 C2 74.88(11) 4 . ?
N1 K1 C2 157.86(11) 4_565 . ?
N1 K1 C2 104.26(9) 1_565 . ?
C1 K1 C2 179.18(12) 4_565 . ?
C1 K1 C2 125.58(9) 1_565 . ?
N3 K1 C2 87.11(12) 7_665 4 ?
N3 K1 C2 92.03(12) 6_566 4 ?
N2 K1 C2 74.88(11) . 4 ?
N2 K1 C2 21.28(9) 4 4 ?
N1 K1 C2 104.26(9) 4_565 4 ?
N1 K1 C2 157.86(11) 1_565 4 ?
C1 K1 C2 125.58(9) 4_565 4 ?
C1 K1 C2 179.18(12) 1_565 4 ?
C2 K1 C2 53.60(14) . 4 ?
N3 K1 K2 84.24(7) 7_665 7_665 ?
N3 K1 K2 95.75(7) 6_566 7_665 ?
N2 K1 K2 42.56(7) . 7_665 ?
N2 K1 K2 136.28(8) 4 7_665 ?
N1 K1 K2 138.31(8) 4_565 7_665 ?
N1 K1 K2 42.84(7) 1_565 7_665 ?
C1 K1 K2 117.64(8) 4_565 7_665 ?
C1 K1 K2 63.54(8) 1_565 7_665 ?
C2 K1 K2 63.17(7) . 7_665 ?
C2 K1 K2 115.66(8) 4 7_665 ?
N3 K1 K2 95.75(7) 7_665 6_566 ?
N3 K1 K2 84.24(7) 6_566 6_566 ?
N2 K1 K2 136.28(8) . 6_566 ?
N2 K1 K2 42.56(7) 4 6_566 ?
N1 K1 K2 42.84(7) 4_565 6_566 ?
N1 K1 K2 138.31(8) 1_565 6_566 ?
C1 K1 K2 63.54(8) 4_565 6_566 ?
C1 K1 K2 117.64(8) 1_565 6_566 ?
C2 K1 K2 115.66(8) . 6_566 ?
C2 K1 K2 63.17(7) 4 6_566 ?
K2 K1 K2 178.82(6) 7_665 6_566 ?
N2 K2 N1 88.01(10) 7_655 7_665 ?
N2 K2 N3 80.96(10) 7_655 8 ?
N1 K2 N3 146.81(11) 7_665 8 ?
N2 K2 N3 154.74(10) 7_655 2_554 ?
N1 K2 N3 83.66(10) 7_665 2_554 ?
N3 K2 N3 93.13(10) 8 2_554 ?
N2 K2 N1 68.87(10) 7_655 . ?
N1 K2 N1 126.39(13) 7_665 . ?
N3 K2 N1 78.31(10) 8 . ?
N3 K2 N1 134.21(9) 2_554 . ?
N2 K2 N2 125.21(13) 7_655 . ?
N1 K2 N2 67.47(10) 7_665 . ?
N3 K2 N2 142.78(10) 8 . ?
N3 K2 N2 72.97(9) 2_554 . ?
N1 K2 N2 87.06(8) . . ?
N2 K2 C3 135.20(10) 7_655 2_554 ?
N1 K2 C3 79.27(9) 7_665 2_554 ?
N3 K2 C3 86.75(12) 8 2_554 ?
N3 K2 C3 19.57(8) 2_554 2_554 ?
N1 K2 C3 149.35(9) . 2_554 ?
N2 K2 C3 89.05(9) . 2_554 ?
N2 K2 C1 76.38(10) 7_655 . ?
N1 K2 C1 110.24(10) 7_665 . ?
N3 K2 C1 97.48(10) 8 . ?
N3 K2 C1 128.86(9) 2_554 . ?
N1 K2 C1 19.74(8) . . ?
N2 K2 C1 68.64(8) . . ?
C3 K2 C1 148.24(9) 2_554 . ?
N2 K2 C2 109.66(10) 7_655 . ?
N1 K2 C2 75.62(10) 7_665 . ?
N3 K2 C2 137.57(9) 8 . ?
N3 K2 C2 91.32(10) 2_554 . ?
N1 K2 C2 68.74(9) . . ?
N2 K2 C2 19.61(8) . . ?
C3 K2 C2 108.35(9) 2_554 . ?
C1 K2 C2 49.64(8) . . ?
N2 K2 C3 96.01(10) 7_655 8 ?
N1 K2 C3 159.28(10) 7_665 8 ?
N3 K2 C3 18.63(8) 8 8 ?
N3 K2 C3 84.16(11) 2_554 8 ?
N1 K2 C3 73.63(9) . 8 ?
N2 K2 C3 124.19(9) . 8 ?
C3 K2 C3 83.66(8) 2_554 8 ?
C1 K2 C3 90.45(9) . 8 ?
C2 K2 C3 121.39(9) . 8 ?
N2 K2 K1 45.03(7) 7_655 6_656 ?
N1 K2 K1 45.63(8) 7_665 6_656 ?
N3 K2 K1 124.53(8) 8 6_656 ?
N3 K2 K1 128.94(9) 2_554 6_656 ?
N1 K2 K1 90.27(7) . 6_656 ?
N2 K2 K1 89.14(7) . 6_656 ?
C3 K2 K1 120.08(7) 2_554 6_656 ?
C1 K2 K1 83.19(7) . 6_656 ?
C2 K2 K1 82.57(7) . 6_656 ?
C3 K2 K1 140.95(8) 8 6_656 ?
N2 K2 K2 137.03(8) 7_655 7_665 ?
N1 K2 K2 49.28(7) 7_665 7_665 ?
N3 K2 K2 136.16(9) 8 7_665 ?
N3 K2 K2 43.04(8) 2_554 7_665 ?
N1 K2 K2 128.83(7) . 7_665 ?
N2 K2 K2 41.97(6) . 7_665 ?
C3 K2 K2 51.91(7) 2_554 7_665 ?
C1 K2 K2 110.58(7) . 7_665 ?
C2 K2 K2 61.06(7) . 7_665 ?
C3 K2 K2 125.38(7) 8 7_665 ?
K1 K2 K2 92.58(3) 6_656 7_665 ?
N1 C1 Ir 179.6(4) . . ?
N1 C1 K1 73.0(3) . 1_545 ?
Ir C1 K1 106.65(15) . 1_545 ?
N1 C1 K2 72.2(3) . . ?
Ir C1 K2 108.03(13) . . ?
K1 C1 K2 139.30(13) 1_545 . ?
C1 N1 K2 163.6(3) . 7_655 ?
C1 N1 K1 85.7(3) . 1_545 ?
K2 N1 K1 91.53(10) 7_655 1_545 ?
C1 N1 K2 88.1(3) . . ?
K2 N1 K2 88.46(10) 7_655 . ?
K1 N1 K2 157.70(14) 1_545 . ?
N2 C2 Ir 178.3(3) . . ?
N2 C2 K1 69.9(2) . . ?
Ir C2 K1 108.38(14) . . ?
N2 C2 K2 74.8(2) . . ?
Ir C2 K2 106.86(13) . . ?
K1 C2 K2 138.99(13) . . ?
C2 N2 K2 163.1(3) . 7_665 ?
C2 N2 K1 88.8(3) . . ?
K2 N2 K1 92.41(10) 7_665 . ?
C2 N2 K2 85.6(3) . . ?
K2 N2 K2 87.01(9) 7_665 . ?
K1 N2 K2 158.10(13) . . ?
N3 C3 Ir 178.1(3) . . ?
N3 C3 K2 59.6(3) . 2 ?
Ir C3 K2 118.66(15) . 2 ?
N3 C3 K2 54.1(3) . 8_556 ?
Ir C3 K2 125.37(15) . 8_556 ?
K2 C3 K2 77.53(8) 2 8_556 ?
C3 N3 K1 123.6(3) . 6_656 ?
C3 N3 K2 107.3(3) . 8_556 ?
K1 N3 K2 110.57(14) 6_656 8_556 ?
C3 N3 K2 100.8(3) . 2 ?
K1 N3 K2 116.96(14) 6_656 2 ?
K2 N3 K2 93.04(10) 8_556 2 ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k4[ru(cn)6]3h2o
_database_code_depnum_ccdc_archive 'CCDC 1936975'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_date             2019-06-27T14:03:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 H6 K4 N6 O3 Ru'
_chemical_formula_sum            'C6 H6 K4 N6 O3 Ru'
_chemical_formula_weight         467.64

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.4888(3)
_cell_length_b                   17.0598(6)
_cell_length_c                   9.4998(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.1760(10)
_cell_angle_gamma                90
_cell_volume                     1537.79(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      26.34

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.051
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.9

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0072
_diffrn_reflns_number            35191
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             1571
_reflns_number_gt                1500
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+1.6509P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1571
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0425
_refine_ls_wR_factor_gt          0.0419
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0 0.17778(2) 0.25 0.01463(7) Uani 1 2 d S T P . .
K1 K 0.59979(4) 0.14396(3) 0.43904(4) 0.03213(11) Uani 1 1 d . . . . .
K2 K 0.31457(4) 0.35788(3) 0.34627(4) 0.03261(11) Uani 1 1 d . . . . .
C1 C 0 0.05820(16) 0.25 0.0268(5) Uani 1 2 d S T P . .
N1 N 0 -0.00927(16) 0.25 0.0510(7) Uani 1 2 d S T P . .
C2 C 0 0.29816(15) 0.25 0.0186(5) Uani 1 2 d S T P . .
N2 N 0 0.36414(14) 0.25 0.0335(5) Uani 1 2 d S T P . .
C3 C 0.07225(17) 0.17799(9) 0.04801(18) 0.0195(3) Uani 1 1 d . . . . .
N3 N 0.11288(18) 0.17852(10) -0.06659(17) 0.0309(4) Uani 1 1 d . . . . .
C4 C 0.20178(18) 0.17729(9) 0.32361(17) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.31588(17) 0.17612(11) 0.36589(18) 0.0338(4) Uani 1 1 d . . . . .
O1 O 0.2408(3) -0.00201(12) 0.4867(3) 0.0869(8) Uani 1 1 d . . . . .
H1A H 0.154321 0.018723 0.449581 0.13 Uiso 1 1 d R U . . .
H1B H 0.274038 -0.037236 0.41532 0.13 Uiso 1 1 d R U . . .
O2 O 0.4617(4) 0.03026(18) 0.2778(5) 0.0589(11) Uani 0.50(1) 1 d . . P . .
H2A H 0.5 -0.019461 0.25 0.088 Uiso 1 2 d R U P . .
H2B H 0.362134 0.025578 0.261503 0.088 Uiso 0.50(1) 1 d R U P . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru C4 2.0364(17) . ?
Ru C4 2.0364(17) 2 ?
Ru C3 2.0396(17) 2 ?
Ru C3 2.0396(17) . ?
Ru C1 2.040(3) . ?
Ru C2 2.054(3) . ?
K1 O2 2.795(4) . ?
K1 N4 2.8337(17) . ?
K1 O2 2.888(4) 2_655 ?
K1 O1 2.940(2) 5_656 ?
K1 N3 3.0316(18) 8_556 ?
K1 N3 3.0379(17) 2_655 ?
K1 N4 3.0573(18) 2_655 ?
K1 N2 3.1079(4) 7_556 ?
K2 N3 2.8160(16) 7 ?
K2 O1 2.974(2) 7_556 ?
K2 N3 3.0115(18) 8_556 ?
K2 N1 3.013(2) 3 ?
K2 N4 3.0605(18) 7_556 ?
K2 N4 3.1065(19) . ?
K2 N2 3.1209(4) . ?
C1 N1 1.151(4) . ?
C2 N2 1.126(4) . ?
C3 N3 1.156(2) . ?
C4 N4 1.154(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ru C4 179.53(9) . 2 ?
C4 Ru C3 89.73(6) . 2 ?
C4 Ru C3 90.27(6) 2 2 ?
C4 Ru C3 90.27(6) . . ?
C4 Ru C3 89.73(6) 2 . ?
C3 Ru C3 179.80(9) 2 . ?
C4 Ru C1 89.76(5) . . ?
C4 Ru C1 89.76(5) 2 . ?
C3 Ru C1 90.10(4) 2 . ?
C3 Ru C1 90.10(4) . . ?
C4 Ru C2 90.24(5) . . ?
C4 Ru C2 90.24(5) 2 . ?
C3 Ru C2 89.90(4) 2 . ?
C3 Ru C2 89.90(4) . . ?
C1 Ru C2 180 . . ?
O2 K1 N4 63.65(8) . . ?
O2 K1 O2 18.14(13) . 2_655 ?
N4 K1 O2 76.43(9) . 2_655 ?
O2 K1 O1 78.46(9) . 5_656 ?
N4 K1 O1 134.93(6) . 5_656 ?
O2 K1 O1 73.77(9) 2_655 5_656 ?
O2 K1 N3 134.64(9) . 8_556 ?
N4 K1 N3 80.86(5) . 8_556 ?
O2 K1 N3 131.81(9) 2_655 8_556 ?
O1 K1 N3 143.71(6) 5_656 8_556 ?
O2 K1 N3 140.53(8) . 2_655 ?
N4 K1 N3 155.73(6) . 2_655 ?
O2 K1 N3 126.43(8) 2_655 2_655 ?
O1 K1 N3 66.65(6) 5_656 2_655 ?
N3 K1 N3 77.08(5) 8_556 2_655 ?
O2 K1 N4 74.27(9) . 2_655 ?
N4 K1 N4 89.10(5) . 2_655 ?
O2 K1 N4 59.83(8) 2_655 2_655 ?
O1 K1 N4 103.84(7) 5_656 2_655 ?
N3 K1 N4 78.06(5) 8_556 2_655 ?
N3 K1 N4 96.08(4) 2_655 2_655 ?
O2 K1 N2 110.26(8) . 7_556 ?
N4 K1 N2 87.11(4) . 7_556 ?
O2 K1 N2 125.93(8) 2_655 7_556 ?
O1 K1 N2 83.87(7) 5_656 7_556 ?
N3 K1 N2 94.23(5) 8_556 7_556 ?
N3 K1 N2 84.56(3) 2_655 7_556 ?
N4 K1 N2 171.87(6) 2_655 7_556 ?
N3 K2 O1 136.87(6) 7 7_556 ?
N3 K2 N3 88.94(5) 7 8_556 ?
O1 K2 N3 101.03(6) 7_556 8_556 ?
N3 K2 N1 74.62(4) 7 3 ?
O1 K2 N1 69.17(6) 7_556 3 ?
N3 K2 N1 71.89(4) 8_556 3 ?
N3 K2 N4 154.41(6) 7 7_556 ?
O1 K2 N4 66.88(6) 7_556 7_556 ?
N3 K2 N4 95.61(4) 8_556 7_556 ?
N1 K2 N4 130.69(4) 3 7_556 ?
N3 K2 N4 80.54(5) 7 . ?
O1 K2 N4 142.55(6) 7_556 . ?
N3 K2 N4 76.94(5) 8_556 . ?
N1 K2 N4 140.06(5) 3 . ?
N4 K2 N4 76.04(5) 7_556 . ?
N3 K2 N2 88.13(4) 7 . ?
O1 K2 N2 87.57(6) 7_556 . ?
N3 K2 N2 170.03(6) 8_556 . ?
N1 K2 N2 116.37(4) 3 . ?
N4 K2 N2 83.06(3) 7_556 . ?
N4 K2 N2 93.17(5) . . ?
N1 C1 Ru 180 . . ?
C1 N1 K2 138.78(3) . 3_445 ?
C1 N1 K2 138.78(3) . 4_545 ?
K2 N1 K2 82.44(7) 3_445 4_545 ?
N2 C2 Ru 180 . . ?
C2 N2 K1 87.45(4) . 8_455 ?
C2 N2 K1 87.45(4) . 7_556 ?
K1 N2 K1 174.91(9) 8_455 7_556 ?
C2 N2 K2 88.04(4) . . ?
K1 N2 K2 89.032(11) 8_455 . ?
K1 N2 K2 90.794(11) 7_556 . ?
C2 N2 K2 88.04(4) . 2 ?
K1 N2 K2 90.795(11) 8_455 2 ?
K1 N2 K2 89.031(11) 7_556 2 ?
K2 N2 K2 176.08(9) . 2 ?
N3 C3 Ru 179.62(17) . . ?
C3 N3 K2 165.93(15) . 7 ?
C3 N3 K2 86.64(12) . 8_455 ?
K2 N3 K2 85.84(4) 7 8_455 ?
C3 N3 K1 88.70(12) . 8_455 ?
K2 N3 K1 104.31(5) 7 8_455 ?
K2 N3 K1 99.92(5) 8_455 8_455 ?
C3 N3 K1 85.66(12) . 2_655 ?
K2 N3 K1 96.42(5) 7 2_655 ?
K2 N3 K1 155.68(7) 8_455 2_655 ?
K1 N3 K1 102.92(5) 8_455 2_655 ?
N4 C4 Ru 179.19(16) . . ?
C4 N4 K1 168.26(15) . . ?
C4 N4 K1 85.49(12) . 2_655 ?
K1 N4 K1 86.92(5) . 2_655 ?
C4 N4 K2 86.13(12) . 7_556 ?
K1 N4 K2 97.53(5) . 7_556 ?
K1 N4 K2 156.97(7) 2_655 7_556 ?
C4 N4 K2 87.61(12) . . ?
K1 N4 K2 102.22(5) . . ?
K1 N4 K2 97.08(5) 2_655 . ?
K2 N4 K2 103.96(5) 7_556 . ?
K1 O1 K2 130.13(8) 5_656 7_556 ?
K1 O2 K1 91.04(9) . 2_655 ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k4[os(cn)6]3h2o
_database_code_depnum_ccdc_archive 'CCDC 1946447'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_date             2019-08-09T12:58:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 H6 K4 N6 O3 Os'
_chemical_formula_sum            'C6 H6 K4 N6 O3 Os'
_chemical_formula_weight         556.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.4865(3)
_cell_length_b                   17.0659(6)
_cell_length_c                   9.4952(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0900(10)
_cell_angle_gamma                90
_cell_volume                     1537.23(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      26.41

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.019
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.39
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_T_max  0.842

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_number            40475
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             1576
_reflns_number_gt                1525
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+4.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1576
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.173

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Os Os -1.2165 7.603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os Os 0 0.17800(2) 0.25 0.01483(9) Uani 1 2 d S T P . .
K1 K 0.59987(9) 0.14386(6) 0.43888(9) 0.0275(2) Uani 1 1 d . . . . .
K2 K 0.31486(9) 0.35802(6) 0.34625(9) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0 0.0581(3) 0.25 0.0232(11) Uani 1 2 d S T P . .
N1 N 0 -0.0094(4) 0.25 0.0455(16) Uani 1 2 d S T P . .
C2 C 0 0.2995(3) 0.25 0.0137(10) Uani 1 2 d S T P . .
N2 N 0 0.3640(3) 0.25 0.0294(11) Uani 1 2 d S T P . .
C3 C 0.0723(4) 0.17812(18) 0.0475(4) 0.0144(7) Uani 1 1 d . . . . .
N3 N 0.1136(4) 0.1787(2) -0.0669(4) 0.0258(8) Uani 1 1 d . . . . .
C4 C 0.2021(4) 0.17730(19) 0.3241(4) 0.0152(7) Uani 1 1 d . . . . .
N4 N 0.3165(4) 0.1762(2) 0.3663(4) 0.0284(9) Uani 1 1 d . . . . .
O1 O 0.2416(6) -0.0026(3) 0.4857(6) 0.0773(16) Uani 1 1 d . . . . .
H1A H 0.173905 -0.036128 0.440688 0.116 Uiso 1 1 d R U . . .
H1B H 0.229149 0.047354 0.440817 0.116 Uiso 1 1 d R U . . .
O2 O 0.4609(9) 0.0293(4) 0.2777(11) 0.055(2) Uani 0.50(1) 1 d . . P . .
H2A H 0.499999 -0.020267 0.25 0.083 Uiso 1 2 d R U P . .
H2B H 0.362217 0.024722 0.256696 0.083 Uiso 0.50(1) 1 d R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os C4 2.041(4) 2 ?
Os C4 2.041(4) . ?
Os C3 2.043(4) . ?
Os C3 2.043(4) 2 ?
Os C1 2.046(6) . ?
Os C2 2.073(6) . ?
K1 O2 2.810(9) . ?
K1 N4 2.828(4) . ?
K1 O2 2.895(9) 2_655 ?
K1 O1 2.930(5) 5_656 ?
K1 N3 3.032(4) 8_556 ?
K1 N3 3.035(4) 2_655 ?
K1 N4 3.056(4) 2_655 ?
K1 N2 3.1067(9) 7_556 ?
K2 N3 2.809(4) 7 ?
K2 O1 2.987(5) 7_556 ?
K2 N1 3.008(5) 3 ?
K2 N3 3.016(4) 8_556 ?
K2 N4 3.059(4) 7_556 ?
K2 N4 3.109(4) . ?
K2 N2 3.1239(9) . ?
C1 N1 1.152(9) . ?
C2 N2 1.101(8) . ?
C3 N3 1.155(6) . ?
C4 N4 1.157(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Os C4 179.33(18) 2 . ?
C4 Os C3 89.56(15) 2 . ?
C4 Os C3 90.44(15) . . ?
C4 Os C3 90.44(15) 2 2 ?
C4 Os C3 89.56(15) . 2 ?
C3 Os C3 179.89(18) . 2 ?
C4 Os C1 89.66(9) 2 . ?
C4 Os C1 89.66(9) . . ?
C3 Os C1 90.06(9) . . ?
C3 Os C1 90.06(9) 2 . ?
C4 Os C2 90.34(9) 2 . ?
C4 Os C2 90.34(9) . . ?
C3 Os C2 89.94(9) . . ?
C3 Os C2 89.94(9) 2 . ?
C1 Os C2 180 . . ?
O2 K1 N4 63.77(18) . . ?
O2 K1 O2 18.3(3) . 2_655 ?
N4 K1 O2 76.73(19) . 2_655 ?
O2 K1 O1 78.5(2) . 5_656 ?
N4 K1 O1 135.02(13) . 5_656 ?
O2 K1 O1 73.7(2) 2_655 5_656 ?
O2 K1 N3 134.9(2) . 8_556 ?
N4 K1 N3 80.89(11) . 8_556 ?
O2 K1 N3 132.09(19) 2_655 8_556 ?
O1 K1 N3 143.54(12) 5_656 8_556 ?
O2 K1 N3 140.68(18) . 2_655 ?
N4 K1 N3 155.47(11) . 2_655 ?
O2 K1 N3 126.45(18) 2_655 2_655 ?
O1 K1 N3 66.68(12) 5_656 2_655 ?
N3 K1 N3 76.88(11) 8_556 2_655 ?
O2 K1 N4 74.43(19) . 2_655 ?
N4 K1 N4 88.95(12) . 2_655 ?
O2 K1 N4 60.00(18) 2_655 2_655 ?
O1 K1 N4 104.27(14) 5_656 2_655 ?
N3 K1 N4 77.95(10) 8_556 2_655 ?
N3 K1 N4 96.37(11) 2_655 2_655 ?
O2 K1 N2 110.1(2) . 7_556 ?
N4 K1 N2 87.08(9) . 7_556 ?
O2 K1 N2 125.85(19) 2_655 7_556 ?
O1 K1 N2 83.64(15) 5_656 7_556 ?
N3 K1 N2 94.22(13) 8_556 7_556 ?
N3 K1 N2 84.36(8) 2_655 7_556 ?
N4 K1 N2 171.70(13) 2_655 7_556 ?
N3 K2 O1 137.09(13) 7 7_556 ?
N3 K2 N1 74.87(10) 7 3 ?
O1 K2 N1 69.28(13) 7_556 3 ?
N3 K2 N3 89.05(12) 7 8_556 ?
O1 K2 N3 101.23(12) 7_556 8_556 ?
N1 K2 N3 71.97(9) 3 8_556 ?
N3 K2 N4 154.06(11) 7 7_556 ?
O1 K2 N4 66.87(13) 7_556 7_556 ?
N1 K2 N4 130.82(9) 3 7_556 ?
N3 K2 N4 95.77(11) 8_556 7_556 ?
N3 K2 N4 80.44(11) 7 . ?
O1 K2 N4 142.43(13) 7_556 . ?
N1 K2 N4 140.05(11) 3 . ?
N3 K2 N4 76.78(10) 8_556 . ?
N4 K2 N4 75.94(12) 7_556 . ?
N3 K2 N2 87.90(9) 7 . ?
O1 K2 N2 87.55(13) 7_556 . ?
N1 K2 N2 116.43(10) 3 . ?
N3 K2 N2 169.84(13) 8_556 . ?
N4 K2 N2 82.91(8) 7_556 . ?
N4 K2 N2 93.16(13) . . ?
N1 C1 Os 180 . . ?
C1 N1 K2 138.80(8) . 3_445 ?
C1 N1 K2 138.80(8) . 4_545 ?
K2 N1 K2 82.41(16) 3_445 4_545 ?
N2 C2 Os 180 . . ?
C2 N2 K1 87.53(11) . 8_455 ?
C2 N2 K1 87.53(11) . 7_556 ?
K1 N2 K1 175.1(2) 8_455 7_556 ?
C2 N2 K2 88.14(11) . 2 ?
K1 N2 K2 90.76(2) 8_455 2 ?
K1 N2 K2 89.08(2) 7_556 2 ?
C2 N2 K2 88.13(11) . . ?
K1 N2 K2 89.08(2) 8_455 . ?
K1 N2 K2 90.76(2) 7_556 . ?
K2 N2 K2 176.3(2) 2 . ?
N3 C3 Os 179.5(3) . . ?
C3 N3 K2 165.6(3) . 7 ?
C3 N3 K2 86.3(3) . 8_455 ?
K2 N3 K2 85.64(10) 7 8_455 ?
C3 N3 K1 88.7(2) . 8_455 ?
K2 N3 K1 104.51(12) 7 8_455 ?
K2 N3 K1 99.91(11) 8_455 8_455 ?
C3 N3 K1 85.8(3) . 2_655 ?
K2 N3 K1 96.73(12) 7 2_655 ?
K2 N3 K1 155.43(13) 8_455 2_655 ?
K1 N3 K1 103.12(11) 8_455 2_655 ?
N4 C4 Os 179.4(3) . . ?
C4 N4 K1 168.2(3) . . ?
C4 N4 K1 85.4(3) . 2_655 ?
K1 N4 K1 87.02(11) . 2_655 ?
C4 N4 K2 85.9(3) . 7_556 ?
K1 N4 K2 97.69(12) . 7_556 ?
K1 N4 K2 156.72(14) 2_655 7_556 ?
C4 N4 K2 87.6(3) . . ?
K1 N4 K2 102.37(12) . . ?
K1 N4 K2 97.09(11) 2_655 . ?
K2 N4 K2 104.06(12) 7_556 . ?
K1 O1 K2 129.89(17) 5_656 7_556 ?
K1 O2 K1 90.5(2) . 2_655 ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k4[fe(cn)6]3h2o
_database_code_depnum_ccdc_archive 'CCDC 1937746'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_date             2019-07-01T15:53:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 H6 Fe K4 N6 O3'
_chemical_formula_sum            'C6 H6 Fe K4 N6 O3'
_chemical_formula_weight         422.42

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.3940(4)
_cell_length_b                   16.8754(8)
_cell_length_c                   9.3975(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0100(10)
_cell_angle_gamma                90
_cell_volume                     1489.76(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      26.39

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.827

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_number            25859
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.245
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             1524
_reflns_number_gt                966
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²+0.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1097
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0 0.17730(4) 0.25 0.0167(3) Uani 1 2 d S T P . .
K1 K 0.59677(10) 0.14402(5) 0.43894(10) 0.0328(3) Uani 1 1 d . . . . .
K2 K 0.31405(10) 0.35847(6) 0.34362(10) 0.0340(3) Uani 1 1 d . . . . .
C1 C 0 0.0637(3) 0.25 0.0285(12) Uani 1 2 d S T P . .
N1 N 0 -0.0055(3) 0.25 0.0435(14) Uani 1 2 d S T P . .
C2 C 0 0.2920(3) 0.25 0.0203(10) Uani 1 2 d S T P . .
N2 N 0 0.3580(3) 0.25 0.0318(12) Uani 1 2 d S T P . .
C3 C 0.0680(4) 0.17748(18) 0.0576(4) 0.0217(8) Uani 1 1 d . . . . .
N3 N 0.1093(4) 0.1775(2) -0.0603(4) 0.0337(9) Uani 1 1 d . . . . .
C4 C 0.1927(4) 0.17690(18) 0.3187(4) 0.0215(7) Uani 1 1 d . . . . .
N4 N 0.3086(4) 0.1752(2) 0.3612(4) 0.0360(10) Uani 1 1 d . . . . .
O1 O 0.2430(5) -0.0021(2) 0.4849(7) 0.0827(18) Uani 1 1 d . . . . .
H1A H 0.261923 -0.03382 0.402306 0.124 Uiso 1 1 d R U . . .
H1B H 0.148848 0.018457 0.469909 0.124 Uiso 1 1 d R U . . .
O2 O 0.4661(10) 0.0282(3) 0.2803(11) 0.056(3) Uani 0.50(1) 1 d . . P . .
H2A H 0.500001 -0.022765 0.250003 0.084 Uiso 1 2 d R U P . .
H2B H 0.366943 0.028549 0.255488 0.084 Uiso 0.50(1) 1 d R U P . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 1.917(5) . ?
Fe C3 1.918(4) 2 ?
Fe C3 1.918(4) . ?
Fe C4 1.922(4) . ?
Fe C4 1.922(4) 2 ?
Fe C2 1.936(5) . ?
K1 O2 2.748(9) . ?
K1 N4 2.853(3) . ?
K1 O2 2.901(9) 2_655 ?
K1 O1 2.918(4) 5_656 ?
K1 N4 3.004(4) 2_655 ?
K1 N3 3.014(4) 8_556 ?
K1 N3 3.041(4) 2_655 ?
K1 N2 3.0616(10) 7_556 ?
K2 N3 2.825(4) 7 ?
K2 O1 2.959(5) 7_556 ?
K2 N3 2.979(4) 8_556 ?
K2 N1 3.016(4) 3 ?
K2 N4 3.057(5) 7_556 ?
K2 N2 3.0784(9) . ?
K2 N4 3.097(4) . ?
C1 N1 1.168(7) . ?
C2 N2 1.113(8) . ?
C3 N3 1.174(6) . ?
C4 N4 1.159(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe C3 90.09(9) . 2 ?
C1 Fe C3 90.10(9) . . ?
C3 Fe C3 179.81(18) 2 . ?
C1 Fe C4 89.80(9) . . ?
C3 Fe C4 89.83(16) 2 . ?
C3 Fe C4 90.17(16) . . ?
C1 Fe C4 89.80(9) . 2 ?
C3 Fe C4 90.17(16) 2 2 ?
C3 Fe C4 89.83(16) . 2 ?
C4 Fe C4 179.60(19) . 2 ?
C1 Fe C2 180 . . ?
C3 Fe C2 89.91(9) 2 . ?
C3 Fe C2 89.90(9) . . ?
C4 Fe C2 90.20(9) . . ?
C4 Fe C2 90.20(9) 2 . ?
O2 K1 N4 64.4(2) . . ?
O2 K1 O2 17.1(3) . 2_655 ?
N4 K1 O2 75.5(2) . 2_655 ?
O2 K1 O1 77.3(2) . 5_656 ?
N4 K1 O1 134.74(13) . 5_656 ?
O2 K1 O1 74.1(2) 2_655 5_656 ?
O2 K1 N4 75.4(2) . 2_655 ?
N4 K1 N4 90.47(12) . 2_655 ?
O2 K1 N4 60.76(17) 2_655 2_655 ?
O1 K1 N4 102.79(16) 5_656 2_655 ?
O2 K1 N3 136.9(2) . 8_556 ?
N4 K1 N3 81.55(11) . 8_556 ?
O2 K1 N3 133.08(17) 2_655 8_556 ?
O1 K1 N3 143.08(10) 5_656 8_556 ?
N4 K1 N3 79.37(11) 2_655 8_556 ?
O2 K1 N3 137.9(2) . 2_655 ?
N4 K1 N3 157.43(13) . 2_655 ?
O2 K1 N3 125.2(2) 2_655 2_655 ?
O1 K1 N3 65.93(11) 5_656 2_655 ?
N4 K1 N3 92.89(11) 2_655 2_655 ?
N3 K1 N3 77.17(11) 8_556 2_655 ?
O2 K1 N2 112.18(19) . 7_556 ?
N4 K1 N2 87.98(9) . 7_556 ?
O2 K1 N2 127.62(17) 2_655 7_556 ?
O1 K1 N2 84.85(16) 5_656 7_556 ?
N4 K1 N2 170.52(11) 2_655 7_556 ?
N3 K1 N2 91.16(12) 8_556 7_556 ?
N3 K1 N2 85.05(8) 2_655 7_556 ?
N3 K2 O1 137.36(14) 7 7_556 ?
N3 K2 N3 90.24(10) 7 8_556 ?
O1 K2 N3 99.82(11) 7_556 8_556 ?
N3 K2 N1 74.99(10) 7 3 ?
O1 K2 N1 68.92(13) 7_556 3 ?
N3 K2 N1 72.81(9) 8_556 3 ?
N3 K2 N4 155.72(13) 7 7_556 ?
O1 K2 N4 65.80(14) 7_556 7_556 ?
N3 K2 N4 92.17(10) 8_556 7_556 ?
N1 K2 N4 128.65(9) 3 7_556 ?
N3 K2 N2 88.55(8) 7 . ?
O1 K2 N2 89.10(12) 7_556 . ?
N3 K2 N2 167.99(12) 8_556 . ?
N1 K2 N2 118.28(9) 3 . ?
N4 K2 N2 84.13(7) 7_556 . ?
N3 K2 N4 80.78(11) 7 . ?
O1 K2 N4 141.79(13) 7_556 . ?
N3 K2 N4 78.21(10) 8_556 . ?
N1 K2 N4 141.74(10) 3 . ?
N4 K2 N4 76.09(13) 7_556 . ?
N2 K2 N4 89.80(11) . . ?
N1 C1 Fe 180 . . ?
C1 N1 K2 139.57(6) . 3_445 ?
C1 N1 K2 139.57(6) . 4_545 ?
K2 N1 K2 80.86(13) 3_445 4_545 ?
N2 C2 Fe 180 . . ?
C2 N2 K1 89.37(9) . 8_455 ?
C2 N2 K1 89.37(9) . 7_556 ?
K1 N2 K1 178.74(18) 8_455 7_556 ?
C2 N2 K2 90.16(9) . . ?
K1 N2 K2 89.33(2) 8_455 . ?
K1 N2 K2 90.68(2) 7_556 . ?
C2 N2 K2 90.16(9) . 2 ?
K1 N2 K2 90.68(2) 8_455 2 ?
K1 N2 K2 89.33(2) 7_556 2 ?
K2 N2 K2 179.69(19) . 2 ?
N3 C3 Fe 179.8(4) . . ?
C3 N3 K2 166.9(3) . 7 ?
C3 N3 K2 88.8(3) . 8_455 ?
K2 N3 K2 84.72(9) 7 8_455 ?
C3 N3 K1 89.4(3) . 8_455 ?
K2 N3 K1 102.86(12) 7 8_455 ?
K2 N3 K1 99.61(11) 8_455 8_455 ?
C3 N3 K1 86.9(2) . 2_655 ?
K2 N3 K1 94.69(13) 7 2_655 ?
K2 N3 K1 157.09(15) 8_455 2_655 ?
K1 N3 K1 102.84(11) 8_455 2_655 ?
N4 C4 Fe 178.7(3) . . ?
C4 N4 K1 169.5(3) . . ?
C4 N4 K1 87.7(3) . 2_655 ?
K1 N4 K1 85.81(12) . 2_655 ?
C4 N4 K2 87.9(3) . 7_556 ?
K1 N4 K2 95.21(10) . 7_556 ?
K1 N4 K2 158.58(16) 2_655 7_556 ?
C4 N4 K2 88.5(3) . . ?
K1 N4 K2 100.50(12) . . ?
K1 N4 K2 96.90(12) 2_655 . ?
K2 N4 K2 103.91(13) 7_556 . ?
K1 O1 K2 129.21(19) 5_656 7_556 ?
K1 O2 K1 89.81(17) . 2_655 ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k3[co(cn)6]
_database_code_depnum_ccdc_archive 'CCDC 1946765'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_date             2019-08-12T16:47:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 Co N6, 3(K)'
_chemical_formula_sum            'C6 Co K3 N6'
_chemical_formula_weight         332.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.3511(5)
_cell_length_b                   8.3612(4)
_cell_length_c                   13.3549(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1155.84(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26.46

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_F_000             648

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.928

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_number            60287
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.484
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             1184
_reflns_number_gt                821
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1184
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1002
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.2784
_refine_ls_goodness_of_fit_ref   1.3
_refine_ls_restrained_S_all      1.3
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.377

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0 0.12392(8) 0.25 0.0128(6) Uani 1 2 d S T P . .
K1 K 0 0.62646(14) 0.25 0.0164(7) Uani 1 2 d S T P . .
K2 K 0.26820(16) 0.12404(9) -0.00111(9) 0.0346(7) Uani 1 1 d . . . . .
C1 C 0.0530(4) -0.0344(5) 0.1590(3) 0.0267(12) Uani 1 1 d . . . . .
N1 N 0.0856(5) -0.1318(4) 0.1025(3) 0.0309(12) Uani 1 1 d . . . . .
C2 C 0.0501(4) 0.2838(5) 0.1576(3) 0.0255(11) Uani 1 1 d . . . . .
N2 N 0.0817(4) 0.3812(4) 0.1030(3) 0.0290(12) Uani 1 1 d . . . . .
C3 C 0.1663(5) 0.1246(5) 0.3102(3) 0.0269(12) Uani 1 1 d . . . . .
N3 N 0.2622(4) 0.1241(4) 0.3490(4) 0.0290(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C1 1.879(4) . ?
Co C1 1.879(4) 3 ?
Co C2 1.892(4) 3 ?
Co C2 1.892(4) . ?
Co C3 1.900(5) 3 ?
Co C3 1.900(5) . ?
K1 N3 2.794(5) 8_665 ?
K1 N3 2.794(5) 6_566 ?
K1 N1 2.958(4) 3_565 ?
K1 N1 2.958(4) 1_565 ?
K1 N2 2.962(4) 3 ?
K1 N2 2.962(4) . ?
K1 C1 3.133(4) 3_565 ?
K1 C1 3.133(4) 1_565 ?
K1 C2 3.162(5) 3 ?
K1 C2 3.162(5) . ?
K1 K2 4.1235(13) 6_566 ?
K1 K2 4.1235(13) 8_665 ?
K2 N3 2.884(4) 7 ?
K2 N1 2.893(4) 8_665 ?
K2 N2 2.910(4) 8_655 ?
K2 N3 2.922(5) 2_554 ?
K2 N1 3.172(4) . ?
K2 N2 3.207(4) . ?
K2 C3 3.351(4) 2_554 ?
K2 C1 3.360(4) . ?
K2 C2 3.372(4) . ?
K2 C3 3.433(5) 7 ?
K2 K2 4.1975(4) 8_665 ?
C1 N1 1.161(5) . ?
C2 N2 1.140(6) . ?
C3 N3 1.120(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co C1 90.4(2) . 3 ?
C1 Co C2 178.90(18) . 3 ?
C1 Co C2 89.77(19) 3 3 ?
C1 Co C2 89.77(19) . . ?
C1 Co C2 178.90(18) 3 . ?
C2 Co C2 90.1(3) 3 . ?
C1 Co C3 89.63(18) . 3 ?
C1 Co C3 90.63(19) 3 3 ?
C2 Co C3 91.46(19) 3 3 ?
C2 Co C3 88.28(19) . 3 ?
C1 Co C3 90.63(18) . . ?
C1 Co C3 89.62(18) 3 . ?
C2 Co C3 88.28(19) 3 . ?
C2 Co C3 91.46(19) . . ?
C3 Co C3 179.6(2) 3 . ?
N3 K1 N3 179.19(14) 8_665 6_566 ?
N3 K1 N1 87.34(13) 8_665 3_565 ?
N3 K1 N1 93.21(13) 6_566 3_565 ?
N3 K1 N1 93.21(13) 8_665 1_565 ?
N3 K1 N1 87.34(13) 6_566 1_565 ?
N1 K1 N1 93.81(15) 3_565 1_565 ?
N3 K1 N2 86.15(12) 8_665 3 ?
N3 K1 N2 93.29(12) 6_566 3 ?
N1 K1 N2 86.91(12) 3_565 3 ?
N1 K1 N2 179.02(10) 1_565 3 ?
N3 K1 N2 93.29(12) 8_665 . ?
N3 K1 N2 86.15(12) 6_566 . ?
N1 K1 N2 179.02(10) 3_565 . ?
N1 K1 N2 86.91(12) 1_565 . ?
N2 K1 N2 92.37(15) 3 . ?
N3 K1 C1 88.69(11) 8_665 3_565 ?
N3 K1 C1 92.04(11) 6_566 3_565 ?
N1 K1 C1 21.72(10) 3_565 3_565 ?
N1 K1 C1 72.09(12) 1_565 3_565 ?
N2 K1 C1 108.63(10) 3 3_565 ?
N2 K1 C1 158.99(11) . 3_565 ?
N3 K1 C1 92.04(11) 8_665 1_565 ?
N3 K1 C1 88.69(11) 6_566 1_565 ?
N1 K1 C1 72.09(12) 3_565 1_565 ?
N1 K1 C1 21.72(10) 1_565 1_565 ?
N2 K1 C1 158.99(11) 3 1_565 ?
N2 K1 C1 108.63(10) . 1_565 ?
C1 K1 C1 50.36(16) 3_565 1_565 ?
N3 K1 C2 87.32(11) 8_665 3 ?
N3 K1 C2 91.95(11) 6_566 3 ?
N1 K1 C2 108.05(10) 3_565 3 ?
N1 K1 C2 158.13(11) 1_565 3 ?
N2 K1 C2 21.14(10) 3 3 ?
N2 K1 C2 71.24(11) . 3 ?
C1 K1 C2 129.77(12) 3_565 3 ?
C1 K1 C2 179.34(11) 1_565 3 ?
N3 K1 C2 91.95(11) 8_665 . ?
N3 K1 C2 87.32(11) 6_566 . ?
N1 K1 C2 158.13(11) 3_565 . ?
N1 K1 C2 108.05(10) 1_565 . ?
N2 K1 C2 71.24(11) 3 . ?
N2 K1 C2 21.14(10) . . ?
C1 K1 C2 179.33(11) 3_565 . ?
C1 K1 C2 129.77(12) 1_565 . ?
C2 K1 C2 50.10(16) 3 . ?
N3 K1 K2 97.33(10) 8_665 6_566 ?
N3 K1 K2 82.66(10) 6_566 6_566 ?
N1 K1 K2 44.56(8) 3_565 6_566 ?
N1 K1 K2 135.99(8) 1_565 6_566 ?
N2 K1 K2 44.89(7) 3 6_566 ?
N2 K1 K2 134.56(8) . 6_566 ?
C1 K1 K2 65.62(8) 3_565 6_566 ?
C1 K1 K2 114.94(8) 1_565 6_566 ?
C2 K1 K2 65.34(8) 3 6_566 ?
C2 K1 K2 114.11(8) . 6_566 ?
N3 K1 K2 82.66(10) 8_665 8_665 ?
N3 K1 K2 97.33(10) 6_566 8_665 ?
N1 K1 K2 135.99(8) 3_565 8_665 ?
N1 K1 K2 44.56(8) 1_565 8_665 ?
N2 K1 K2 134.56(8) 3 8_665 ?
N2 K1 K2 44.89(7) . 8_665 ?
C1 K1 K2 114.94(8) 3_565 8_665 ?
C1 K1 K2 65.62(8) 1_565 8_665 ?
C2 K1 K2 114.11(8) 3 8_665 ?
C2 K1 K2 65.34(8) . 8_665 ?
K2 K1 K2 179.44(4) 6_566 8_665 ?
N3 K2 N1 148.30(15) 7 8_665 ?
N3 K2 N2 80.85(12) 7 8_655 ?
N1 K2 N2 89.12(13) 8_665 8_655 ?
N3 K2 N3 92.33(15) 7 2_554 ?
N1 K2 N3 82.85(12) 8_665 2_554 ?
N2 K2 N3 152.56(14) 8_655 2_554 ?
N3 K2 N1 78.74(11) 7 . ?
N1 K2 N1 125.37(18) 8_665 . ?
N2 K2 N1 68.85(14) 8_655 . ?
N3 K2 N1 136.09(13) 2_554 . ?
N3 K2 N2 140.40(13) 7 . ?
N1 K2 N2 68.56(15) 8_665 . ?
N2 K2 N2 125.60(17) 8_655 . ?
N3 K2 N2 75.46(11) 2_554 . ?
N1 K2 N2 84.51(11) . . ?
N3 K2 C3 86.18(12) 7 2_554 ?
N1 K2 C3 79.13(12) 8_665 2_554 ?
N2 K2 C3 133.54(14) 8_655 2_554 ?
N3 K2 C3 19.04(12) 2_554 2_554 ?
N1 K2 C3 150.64(14) . 2_554 ?
N2 K2 C3 91.57(11) . 2_554 ?
N3 K2 C1 98.28(12) 7 . ?
N1 K2 C1 108.70(13) 8_665 . ?
N2 K2 C1 76.98(12) 8_655 . ?
N3 K2 C1 130.44(12) 2_554 . ?
N1 K2 C1 20.21(10) . . ?
N2 K2 C1 65.75(10) . . ?
C3 K2 C1 149.33(12) 2_554 . ?
N3 K2 C2 134.98(13) 7 . ?
N1 K2 C2 76.71(13) 8_665 . ?
N2 K2 C2 109.49(13) 8_655 . ?
N3 K2 C2 94.17(11) 2_554 . ?
N1 K2 C2 66.06(10) . . ?
N2 K2 C2 19.76(10) . . ?
C3 K2 C2 111.08(12) 2_554 . ?
C1 K2 C2 46.57(11) . . ?
N3 K2 C3 17.85(12) 7 7 ?
N1 K2 C3 159.88(13) 8_665 7 ?
N2 K2 C3 95.28(11) 8_655 7 ?
N3 K2 C3 84.29(12) 2_554 7 ?
N1 K2 C3 74.26(12) . 7 ?
N2 K2 C3 122.64(13) . 7 ?
C3 K2 C3 83.67(11) 2_554 7 ?
C1 K2 C3 91.42(11) . 7 ?
C2 K2 C3 119.71(12) . 7 ?
N3 K2 K1 125.48(9) 7 6_656 ?
N1 K2 K1 45.84(8) 8_665 6_656 ?
N2 K2 K1 45.91(8) 8_655 6_656 ?
N3 K2 K1 128.04(9) 2_554 6_656 ?
N1 K2 K1 89.73(10) . 6_656 ?
N2 K2 K1 89.68(9) . 6_656 ?
C3 K2 K1 119.40(9) 2_554 6_656 ?
C1 K2 K1 82.53(8) . 6_656 ?
C2 K2 K1 82.91(8) . 6_656 ?
C3 K2 K1 141.14(8) 7 6_656 ?
N3 K2 K2 135.62(9) 7 8_665 ?
N1 K2 K2 49.02(8) 8_665 8_665 ?
N2 K2 K2 137.97(9) 8_655 8_665 ?
N3 K2 K2 43.34(9) 2_554 8_665 ?
N1 K2 K2 128.19(9) . 8_665 ?
N2 K2 K2 43.80(7) . 8_665 ?
C3 K2 K2 52.67(8) 2_554 8_665 ?
C1 K2 K2 109.46(9) . 8_665 ?
C2 K2 K2 62.96(8) . 8_665 ?
C3 K2 K2 125.14(8) 7 8_665 ?
K1 K2 K2 92.71(3) 6_656 8_665 ?
N1 C1 Co 179.7(4) . . ?
N1 C1 K1 70.6(3) . 1_545 ?
Co C1 K1 109.62(17) . 1_545 ?
N1 C1 K2 70.7(3) . . ?
Co C1 K2 109.11(16) . . ?
K1 C1 K2 136.03(14) 1_545 . ?
C1 N1 K2 163.4(4) . 8_655 ?
C1 N1 K1 87.7(3) . 1_545 ?
K2 N1 K1 89.60(10) 8_655 1_545 ?
C1 N1 K2 89.1(3) . . ?
K2 N1 K2 87.46(12) 8_655 . ?
K1 N1 K2 158.39(19) 1_545 . ?
N2 C2 Co 178.8(4) . . ?
N2 C2 K1 69.5(3) . . ?
Co C2 K1 109.91(17) . . ?
N2 C2 K2 71.9(3) . . ?
Co C2 K2 108.27(17) . . ?
K1 C2 K2 135.56(14) . . ?
C2 N2 K2 163.0(4) . 8_665 ?
C2 N2 K1 89.4(3) . . ?
K2 N2 K1 89.19(9) 8_665 . ?
C2 N2 K2 88.4(3) . . ?
K2 N2 K2 86.52(11) 8_665 . ?
K1 N2 K2 157.42(18) . . ?
N3 C3 Co 177.4(5) . . ?
N3 C3 K2 58.3(3) . 2 ?
Co C3 K2 120.23(19) . 2 ?
N3 C3 K2 52.1(3) . 7_556 ?
Co C3 K2 125.94(19) . 7_556 ?
K2 C3 K2 76.44(10) 2 7_556 ?
C3 N3 K1 124.2(4) . 6_656 ?
C3 N3 K2 110.1(4) . 7_556 ?
K1 N3 K2 108.35(13) 6_656 7_556 ?
C3 N3 K2 102.6(4) . 2 ?
K1 N3 K2 114.46(13) 6_656 2 ?
K2 N3 K2 92.60(16) 7_556 2 ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k2[pt(cn)6]
_database_code_depnum_ccdc_archive 'CCDC 1980471'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_date             2020-01-27T09:16:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 N6 Pt, 2(K)'
_chemical_formula_sum            'C6 K2 N6 Pt'
_chemical_formula_weight         429.41

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 1 m'
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_Int_Tables_number      162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, -z'
'-x+y, -x, z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'y, x, z'
'x-y, x, -z'
'-x, -x+y, z'
'x-y, -y, z'

_cell_length_a                   7.3928(4)
_cell_length_b                   7.3928(4)
_cell_length_c                   6.6613(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     315.29(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7993
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      26.52

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.054
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             194

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.763
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_T_max  0.569

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_number            7539
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         6.374
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.95
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.95
_diffrn_reflns_point_group_measured_fraction_max 0.957
_reflns_Friedel_coverage         0
_reflns_number_total             242
_reflns_number_gt                242
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         242
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0119
_refine_ls_R_factor_gt           0.0119
_refine_ls_wR_factor_ref         0.0281
_refine_ls_wR_factor_gt          0.0281
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_restrained_S_all      1.21
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.103


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0 0 0 0.01948(12) Uani 1 12 d S T P . .
C C 0.2222(5) 0.2222(5) 0.1748(5) 0.0309(6) Uani 1 2 d S T P . .
N N 0.3460(5) 0.3460(5) 0.2753(5) 0.0498(8) Uani 1 2 d S T P . .
K K 0.333333 0.666667 0.5 0.0356(3) Uani 1 6 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C 2.014(4) 7 ?
Pt C 2.014(4) 10 ?
Pt C 2.014(4) 4 ?
Pt C 2.014(4) 2 ?
Pt C 2.014(4) 8 ?
Pt C 2.014(4) . ?
C N 1.134(5) . ?
N K 2.845(2) 7_666 ?
N K 2.845(2) . ?
K K 4.2682(2) 7_666 ?
K K 4.2683(2) 7_676 ?
K K 4.2683(2) 7_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Pt C 89.91(14) 7 10 ?
C Pt C 90.09(14) 7 4 ?
C Pt C 180.0(2) 10 4 ?
C Pt C 90.09(14) 7 2 ?
C Pt C 90.09(14) 10 2 ?
C Pt C 89.91(14) 4 2 ?
C Pt C 89.91(14) 7 8 ?
C Pt C 89.91(14) 10 8 ?
C Pt C 90.09(14) 4 8 ?
C Pt C 180.00(12) 2 8 ?
C Pt C 180 7 . ?
C Pt C 90.09(14) 10 . ?
C Pt C 89.91(14) 4 . ?
C Pt C 89.91(14) 2 . ?
C Pt C 90.09(14) 8 . ?
N C Pt 179.1(4) . . ?
C N K 129.32(10) . 7_666 ?
C N K 129.32(10) . . ?
K N K 97.22(10) 7_666 . ?
N K N 94.85(10) . 4_565 ?
N K N 176.73(14) . 8_566 ?
N K N 87.61(18) 4_565 8_566 ?
N K N 87.61(18) . 10_556 ?
N K N 82.78(10) 4_565 10_556 ?
N K N 94.85(10) 8_566 10_556 ?
N K N 94.85(10) . 2_665 ?
N K N 94.85(10) 4_565 2_665 ?
N K N 82.78(10) 8_566 2_665 ?
N K N 176.73(14) 10_556 2_665 ?
N K N 82.78(10) . 7_666 ?
N K N 176.73(14) 4_565 7_666 ?
N K N 94.85(10) 8_566 7_666 ?
N K N 94.85(10) 10_556 7_666 ?
N K N 87.61(18) 2_665 7_666 ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k3[rh(cn)6]
_database_code_depnum_ccdc_archive 'CCDC 1946759'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;

_audit_creation_date             2019-08-12T15:23:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 N6 Rh, 3(K)'
_chemical_formula_sum            'C6 K3 N6 Rh'
_chemical_formula_weight         376.33

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.5092(16)
_cell_length_b                   8.4568(12)
_cell_length_c                   13.5808(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1207.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26.46

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.026
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.94

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_number            12572
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.437
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             654
_reflns_number_gt                425
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1492P)²+22.9541P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         654
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.3105
_refine_ls_wR_factor_gt          0.2851
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.579
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.292

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0 0.1238(2) 0.25 0.0175(8) Uani 1 2 d S T P . .
K1 K 0 0.6265(6) 0.25 0.0134(12) Uani 1 2 d S T P . .
K2 K 0.2647(6) 0.1243(6) -0.0019(3) 0.0433(17) Uani 1 1 d . . . . .
C1 C 0.0558(18) -0.040(3) 0.1548(14) 0.031(4) Uani 1 1 d . . . . .
N1 N 0.0874(17) -0.135(2) 0.0992(12) 0.038(4) Uani 1 1 d . . . . .
C2 C 0.0537(16) 0.2937(18) 0.1536(13) 0.024(4) Uani 1 1 d . . . . .
N2 N 0.0883(17) 0.3874(19) 0.1015(11) 0.034(4) Uani 1 1 d . . . . .
C3 C 0.1743(17) 0.125(2) 0.3131(12) 0.027(4) Uani 1 1 d . . . . .
N3 N 0.2672(14) 0.125(2) 0.3506(12) 0.029(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C1 1.98(2) 3 ?
Rh C1 1.98(2) . ?
Rh C3 2.022(19) 3 ?
Rh C3 2.022(19) . ?
Rh C2 2.024(17) . ?
Rh C2 2.024(17) 3 ?
K1 N3 2.802(16) 8_665 ?
K1 N3 2.802(16) 6_566 ?
K1 N2 3.003(16) . ?
K1 N2 3.003(16) 3 ?
K1 N1 3.017(17) 3_565 ?
K1 N1 3.017(17) 1_565 ?
K1 C2 3.155(16) 3 ?
K1 C2 3.155(16) . ?
K1 C1 3.16(2) 3_565 ?
K1 C1 3.16(2) 1_565 ?
K1 C3 3.529(17) 8_665 ?
K1 C3 3.529(17) 6_566 ?
K2 N2 2.893(17) 8_655 ?
K2 N1 2.906(15) 8_665 ?
K2 N3 2.907(18) 7 ?
K2 N3 2.938(17) 2_554 ?
K2 N1 3.189(19) . ?
K2 N2 3.218(16) . ?
K2 C3 3.350(18) 2_554 ?
K2 C1 3.36(2) . ?
K2 C2 3.380(17) . ?
K2 C3 3.415(18) 7 ?
K2 K2 4.2396(10) 8_665 ?
C1 N1 1.15(3) . ?
C2 N2 1.12(2) . ?
C3 N3 1.10(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh C1 91.5(12) 3 . ?
C1 Rh C3 90.7(7) 3 3 ?
C1 Rh C3 89.7(7) . 3 ?
C1 Rh C3 89.7(7) 3 . ?
C1 Rh C3 90.7(7) . . ?
C3 Rh C3 179.4(10) 3 . ?
C1 Rh C2 178.8(8) 3 . ?
C1 Rh C2 89.5(7) . . ?
C3 Rh C2 88.6(7) 3 . ?
C3 Rh C2 91.0(7) . . ?
C1 Rh C2 89.5(7) 3 3 ?
C1 Rh C2 178.8(8) . 3 ?
C3 Rh C2 91.0(7) 3 3 ?
C3 Rh C2 88.6(7) . 3 ?
C2 Rh C2 89.5(9) . 3 ?
N3 K1 N3 179.4(7) 8_665 6_566 ?
N3 K1 N2 93.1(5) 8_665 . ?
N3 K1 N2 86.5(5) 6_566 . ?
N3 K1 N2 86.5(5) 8_665 3 ?
N3 K1 N2 93.1(5) 6_566 3 ?
N2 K1 N2 95.4(6) . 3 ?
N3 K1 N1 86.5(5) 8_665 3_565 ?
N3 K1 N1 93.9(5) 6_566 3_565 ?
N2 K1 N1 179.5(5) . 3_565 ?
N2 K1 N1 84.3(4) 3 3_565 ?
N3 K1 N1 93.9(5) 8_665 1_565 ?
N3 K1 N1 86.5(5) 6_566 1_565 ?
N2 K1 N1 84.3(4) . 1_565 ?
N2 K1 N1 179.5(5) 3 1_565 ?
N1 K1 N1 96.1(6) 3_565 1_565 ?
N3 K1 C2 87.1(5) 8_665 3 ?
N3 K1 C2 92.4(5) 6_566 3 ?
N2 K1 C2 74.5(5) . 3 ?
N2 K1 C2 20.8(4) 3 3 ?
N1 K1 C2 105.1(4) 3_565 3 ?
N1 K1 C2 158.8(4) 1_565 3 ?
N3 K1 C2 92.4(5) 8_665 . ?
N3 K1 C2 87.1(5) 6_566 . ?
N2 K1 C2 20.8(4) . . ?
N2 K1 C2 74.5(5) 3 . ?
N1 K1 C2 158.8(4) 3_565 . ?
N1 K1 C2 105.1(4) 1_565 . ?
C2 K1 C2 53.7(6) 3 . ?
N3 K1 C1 88.1(5) 8_665 3_565 ?
N3 K1 C1 92.4(5) 6_566 3_565 ?
N2 K1 C1 159.0(5) . 3_565 ?
N2 K1 C1 105.6(5) 3 3_565 ?
N1 K1 C1 21.4(5) 3_565 3_565 ?
N1 K1 C1 74.8(5) 1_565 3_565 ?
C2 K1 C1 126.4(5) 3 3_565 ?
C2 K1 C1 179.5(5) . 3_565 ?
N3 K1 C1 92.4(5) 8_665 1_565 ?
N3 K1 C1 88.1(5) 6_566 1_565 ?
N2 K1 C1 105.6(5) . 1_565 ?
N2 K1 C1 159.0(5) 3 1_565 ?
N1 K1 C1 74.8(5) 3_565 1_565 ?
N1 K1 C1 21.4(5) 1_565 1_565 ?
C2 K1 C1 179.5(5) 3 1_565 ?
C2 K1 C1 126.4(5) . 1_565 ?
C1 K1 C1 53.4(7) 3_565 1_565 ?
N3 K1 C3 15.1(4) 8_665 8_665 ?
N3 K1 C3 164.9(4) 6_566 8_665 ?
N2 K1 C3 82.0(5) . 8_665 ?
N2 K1 C3 97.7(4) 3 8_665 ?
N1 K1 C3 97.6(4) 3_565 8_665 ?
N1 K1 C3 82.6(4) 1_565 8_665 ?
C2 K1 C3 94.0(4) 3 8_665 ?
C2 K1 C3 85.6(4) . 8_665 ?
C1 K1 C3 94.8(4) 3_565 8_665 ?
C1 K1 C3 85.6(5) 1_565 8_665 ?
N3 K1 C3 164.9(4) 8_665 6_566 ?
N3 K1 C3 15.1(4) 6_566 6_566 ?
N2 K1 C3 97.7(5) . 6_566 ?
N2 K1 C3 82.0(5) 3 6_566 ?
N1 K1 C3 82.6(4) 3_565 6_566 ?
N1 K1 C3 97.6(4) 1_565 6_566 ?
C2 K1 C3 85.6(4) 3 6_566 ?
C2 K1 C3 94.0(4) . 6_566 ?
C1 K1 C3 85.6(5) 3_565 6_566 ?
C1 K1 C3 94.8(4) 1_565 6_566 ?
C3 K1 C3 179.6(6) 8_665 6_566 ?
N2 K2 N1 88.3(5) 8_655 8_665 ?
N2 K2 N3 80.1(5) 8_655 7 ?
N1 K2 N3 145.9(5) 8_665 7 ?
N2 K2 N3 153.1(5) 8_655 2_554 ?
N1 K2 N3 83.0(5) 8_665 2_554 ?
N3 K2 N3 93.1(5) 7 2_554 ?
N2 K2 N1 68.1(5) 8_655 . ?
N1 K2 N1 126.2(6) 8_665 . ?
N3 K2 N1 78.7(4) 7 . ?
N3 K2 N1 136.4(5) 2_554 . ?
N2 K2 N2 125.1(6) 8_655 . ?
N1 K2 N2 67.5(6) 8_665 . ?
N3 K2 N2 143.8(5) 7 . ?
N3 K2 N2 74.5(4) 2_554 . ?
N1 K2 N2 87.2(4) . . ?
N2 K2 C3 134.4(5) 8_655 2_554 ?
N1 K2 C3 79.0(4) 8_665 2_554 ?
N3 K2 C3 86.5(5) 7 2_554 ?
N3 K2 C3 18.7(4) 2_554 2_554 ?
N1 K2 C3 150.5(5) . 2_554 ?
N2 K2 C3 90.0(4) . 2_554 ?
N2 K2 C1 75.9(5) 8_655 . ?
N1 K2 C1 109.8(5) 8_665 . ?
N3 K2 C1 98.3(5) 7 . ?
N3 K2 C1 131.0(4) 2_554 . ?
N1 K2 C1 20.1(5) . . ?
N2 K2 C1 68.4(5) . . ?
C3 K2 C1 149.6(4) 2_554 . ?
N2 K2 C2 109.9(5) 8_655 . ?
N1 K2 C2 76.0(5) 8_665 . ?
N3 K2 C2 138.0(5) 7 . ?
N3 K2 C2 92.6(4) 2_554 . ?
N1 K2 C2 68.9(4) . . ?
N2 K2 C2 19.4(4) . . ?
C3 K2 C2 109.0(4) 2_554 . ?
C1 K2 C2 49.5(4) . . ?
N2 K2 C3 94.5(5) 8_655 7 ?
N1 K2 C3 158.3(5) 8_665 7 ?
N3 K2 C3 17.8(4) 7 7 ?
N3 K2 C3 85.0(5) 2_554 7 ?
N1 K2 C3 74.3(4) . 7 ?
N2 K2 C3 126.0(5) . 7 ?
C3 K2 C3 83.8(4) 2_554 7 ?
C1 K2 C3 91.7(5) . 7 ?
C2 K2 C3 122.6(4) . 7 ?
N2 K2 K1 45.3(3) 8_655 6_656 ?
N1 K2 K1 45.6(3) 8_665 6_656 ?
N3 K2 K1 123.8(3) 7 6_656 ?
N3 K2 K1 128.0(4) 2_554 6_656 ?
N1 K2 K1 89.8(3) . 6_656 ?
N2 K2 K1 88.9(3) . 6_656 ?
C3 K2 K1 119.5(3) 2_554 6_656 ?
C1 K2 K1 82.6(3) . 6_656 ?
C2 K2 K1 82.9(3) . 6_656 ?
C3 K2 K1 139.6(4) 7 6_656 ?
N2 K2 K2 136.8(4) 8_655 8_665 ?
N1 K2 K2 48.7(4) 8_665 8_665 ?
N3 K2 K2 136.3(3) 7 8_665 ?
N3 K2 K2 43.2(3) 2_554 8_665 ?
N1 K2 K2 130.1(3) . 8_665 ?
N2 K2 K2 43.0(3) . 8_665 ?
C3 K2 K2 51.9(3) 2_554 8_665 ?
C1 K2 K2 111.4(4) . 8_665 ?
C2 K2 K2 61.9(3) . 8_665 ?
C3 K2 K2 126.5(3) 7 8_665 ?
K1 K2 K2 92.19(13) 6_656 8_665 ?
N1 C1 Rh 179.5(19) . . ?
N1 C1 K1 72.3(13) . 1_545 ?
Rh C1 K1 107.5(7) . 1_545 ?
N1 C1 K2 71.7(13) . . ?
Rh C1 K2 108.6(8) . . ?
K1 C1 K2 138.6(7) 1_545 . ?
C1 N1 K2 162.4(16) . 8_655 ?
C1 N1 K1 86.3(13) . 1_545 ?
K2 N1 K1 90.9(5) 8_655 1_545 ?
C1 N1 K2 88.2(15) . . ?
K2 N1 K2 88.0(4) 8_655 . ?
K1 N1 K2 158.4(7) 1_545 . ?
N2 C2 Rh 177.3(16) . . ?
N2 C2 K1 71.9(11) . . ?
Rh C2 K1 108.4(6) . . ?
N2 C2 K2 72.1(11) . . ?
Rh C2 K2 106.6(6) . . ?
K1 C2 K2 139.0(5) . . ?
C2 N2 K2 165.3(15) . 8_665 ?
C2 N2 K1 87.2(12) . . ?
K2 N2 K1 91.4(5) 8_665 . ?
C2 N2 K2 88.5(12) . . ?
K2 N2 K2 87.7(4) 8_665 . ?
K1 N2 K2 159.5(6) . . ?
N3 C3 Rh 177.5(16) . . ?
N3 C3 K2 59.0(12) . 2 ?
Rh C3 K2 119.6(6) . 2 ?
N3 C3 K2 54.0(12) . 7_556 ?
Rh C3 K2 124.1(7) . 7_556 ?
K2 C3 K2 77.6(4) 2 7_556 ?
N3 C3 K1 41.6(11) . 6_656 ?
Rh C3 K1 140.9(7) . 6_656 ?
K2 C3 K1 89.7(5) 2 6_656 ?
K2 C3 K1 84.9(4) 7_556 6_656 ?
C3 N3 K1 123.3(14) . 6_656 ?
C3 N3 K2 108.2(14) . 7_556 ?
K1 N3 K2 110.4(5) 6_656 7_556 ?
C3 N3 K2 102.3(14) . 2 ?
K1 N3 K2 115.3(6) 6_656 2 ?
K2 N3 K2 93.0(5) 7_556 2 ?

# END of CIF
