data_mo_como6_0m
_audit_creation_date              2017-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number      '2016/4'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'Co Mo6 O24, 6(H2 O), 4(N)'
_chemical_formula_sum             'Co H12 Mo6 N4 O30'
_chemical_formula_weight          1182.71
_chemical_melting_point           ?
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'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mo' 'Mo' -1.6832 0.6857
 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/c 1'
_space_group_name_Hall            '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                    11.403(14)
_cell_length_b                    10.995(13)
_cell_length_c                    11.715(14)
_cell_angle_alpha                 90
_cell_angle_beta                  100.143(17)
_cell_angle_gamma                 90
_cell_volume                      1446(3)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     6387
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       28.430
_cell_measurement_theta_min       2.557
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     3.191
_exptl_absorpt_correction_T_max   0.5633
_exptl_absorpt_correction_T_min   0.3307
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1185 before and 0.0739 after correction. The Ratio of minimum to maximum transmission is 0.5871. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear light green'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     green
_exptl_crystal_density_diffrn     2.717
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              1118
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.05
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0558
_diffrn_reflns_av_unetI/netI      0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_number             8790
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          27.500
_diffrn_reflns_theta_min          1.814
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2668
_reflns_number_total              3287
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          2.749
_refine_diff_density_min          -1.435
_refine_diff_density_rms          0.277
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.140
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      196
_refine_ls_number_reflns          3287
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0768
_refine_ls_R_factor_gt            0.0642
_refine_ls_restrained_S_all       1.150
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+26.4396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1523
_refine_ls_wR_factor_ref          0.1641
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
;
_atom_sites_solution_hydrogens    difmap
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
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
 Mo1 Mo 0.34223(7) 0.73460(7) 0.56971(6) 0.0219(2) Uani 1 1 d . . . . .
 Mo2 Mo 0.63608(7) 0.74514(7) 0.62135(6) 0.0212(2) Uani 1 1 d . . . . .
 Mo3 Mo 0.79485(7) 0.51429(7) 0.54786(7) 0.0245(2) Uani 1 1 d . . . . .
 Co1 Co 0.500000 0.500000 0.500000 0.0116(3) Uani 1 2 d S T P . .
 O1 O 0.7544(6) 0.4072(6) 0.4163(5) 0.0274(14) Uani 1 1 d . . . . .
 O2 O 0.6298(5) 0.4012(5) 0.5739(5) 0.0177(11) Uani 1 1 d . . . . .
 O3 O 0.7439(5) 0.6135(6) 0.6679(5) 0.0246(13) Uani 1 1 d . . . . .
 O4 O 0.8783(7) 0.6166(8) 0.4866(7) 0.0438(19) Uani 1 1 d . . . . .
 O5 O 0.8921(6) 0.4268(8) 0.6406(7) 0.0414(18) Uani 1 1 d . . . . .
 O6 O 0.7256(7) 0.8442(7) 0.5633(7) 0.0396(17) Uani 1 1 d . . . . .
 O7 O 0.4945(5) 0.6030(5) 0.6307(4) 0.0166(11) Uani 1 1 d . . . . .
 O8 O 0.6282(7) 0.8021(7) 0.7560(6) 0.0343(16) Uani 1 1 d . . . . .
 O9 O 0.4865(6) 0.8064(5) 0.5344(5) 0.0246(13) Uani 1 1 d . . . . .
 O10 O 0.3434(7) 0.7958(7) 0.7050(6) 0.0340(16) Uani 1 1 d . . . . .
 O11 O 0.2456(7) 0.8214(7) 0.4759(6) 0.0381(17) Uani 1 1 d . . . . .
 O12 O 0.3794(5) 0.3906(5) 0.5299(5) 0.0179(11) Uani 1 1 d . . . . .
 O1W O 0.8297(11) 0.5381(13) 0.8891(9) 0.075(3) Uani 1 1 d . . . . .
 H1WA H 0.781327 0.545395 0.825440 0.112 Uiso 1 1 d G . . . .
 H1WB H 0.886099 0.589104 0.891118 0.112 Uiso 1 1 d G . . . .
 O2W O 0.8572(13) 0.4863(14) 0.2301(13) 0.093(4) Uani 1 1 d . . . . .
 H2WA H 0.813537 0.463255 0.277879 0.139 Uiso 1 1 d G . . . .
 H2WB H 0.912624 0.434825 0.229240 0.139 Uiso 1 1 d G . . . .
 O3W O 0.5156(12) 0.5427(10) 0.8494(8) 0.072(3) Uani 1 1 d . U . . .
 H3WA H 0.531445 0.591503 0.906178 0.107 Uiso 1 1 d G . . . .
 H3WB H 0.440853 0.541711 0.824891 0.107 Uiso 1 1 d G . . . .
 N1H N 0.9930(14) 0.3398(16) 0.909(2) 0.120(8) Uani 1 1 d . . . . .
 N2H N 1.0064(14) 0.2096(13) 0.7084(16) 0.089(5) Uani 1 1 d . . . . .


_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
 Mo1 O1 1.933(7) 3_666 ?
 Mo1 O2 2.313(6) 3_666 ?
 Mo1 O7 2.277(6) . ?
 Mo1 O9 1.934(7) . ?
 Mo1 O10 1.720(7) . ?
 Mo1 O11 1.705(7) . ?
 Mo2 O3 1.915(7) . ?
 Mo2 O6 1.713(7) . ?
 Mo2 O7 2.264(6) . ?
 Mo2 O8 1.715(7) . ?
 Mo2 O9 1.946(7) . ?
 Mo2 O12 2.299(6) 3_666 ?
 Mo3 O1 1.930(7) . ?
 Mo3 O2 2.320(6) . ?
 Mo3 O3 1.948(6) . ?
 Mo3 O4 1.711(8) . ?
 Mo3 O5 1.706(8) . ?
 Mo3 O12 2.288(6) 3_666 ?
 Co1 O2 1.915(5) . ?
 Co1 O2 1.915(5) 3_666 ?
 Co1 O7 1.914(5) 3_666 ?
 Co1 O7 1.914(5) . ?
 Co1 O12 1.906(6) 3_666 ?
 Co1 O12 1.906(6) . ?
 O1 Mo1 1.933(7) 3_666 ?
 O2 Mo1 2.313(6) 3_666 ?
 O12 Mo2 2.300(6) 3_666 ?
 O12 Mo3 2.288(6) 3_666 ?
 O1W H1WA 0.8496 . ?
 O1W H1WB 0.8509 . ?
 O2W H2WA 0.8505 . ?
 O2W H2WB 0.8496 . ?
 O3W H3WA 0.8494 . ?
 O3W H3WB 0.8499 . ?

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
 O1 Mo1 O2 72.2(2) 3_666 3_666 ?
 O1 Mo1 O7 82.8(3) 3_666 . ?
 O1 Mo1 O9 150.0(3) 3_666 . ?
 O7 Mo1 O2 67.81(19) . 3_666 ?
 O9 Mo1 O2 82.9(2) . 3_666 ?
 O9 Mo1 O7 72.3(2) . . ?
 O10 Mo1 O1 98.6(3) . 3_666 ?
 O10 Mo1 O2 160.6(3) . 3_666 ?
 O10 Mo1 O7 94.5(3) . . ?
 O10 Mo1 O9 99.7(3) . . ?
 O11 Mo1 O1 101.1(3) . 3_666 ?
 O11 Mo1 O2 92.8(3) . 3_666 ?
 O11 Mo1 O7 158.2(3) . . ?
 O11 Mo1 O9 96.4(3) . . ?
 O11 Mo1 O10 105.9(4) . . ?
 O3 Mo2 O7 83.8(3) . . ?
 O3 Mo2 O9 150.4(3) . . ?
 O3 Mo2 O12 71.8(2) . 3_666 ?
 O6 Mo2 O3 101.3(3) . . ?
 O6 Mo2 O7 159.7(3) . . ?
 O6 Mo2 O8 105.3(4) . . ?
 O6 Mo2 O9 95.8(3) . . ?
 O6 Mo2 O12 94.4(3) . 3_666 ?
 O7 Mo2 O12 68.3(2) . 3_666 ?
 O8 Mo2 O3 98.6(3) . . ?
 O8 Mo2 O7 93.1(3) . . ?
 O8 Mo2 O9 99.9(3) . . ?
 O8 Mo2 O12 159.5(3) . 3_666 ?
 O9 Mo2 O7 72.4(2) . . ?
 O9 Mo2 O12 83.1(2) . 3_666 ?
 O1 Mo3 O2 72.1(2) . . ?
 O1 Mo3 O3 149.2(3) . . ?
 O1 Mo3 O12 83.8(3) . 3_666 ?
 O3 Mo3 O2 81.5(2) . . ?
 O3 Mo3 O12 71.5(2) . 3_666 ?
 O4 Mo3 O1 98.0(3) . . ?
 O4 Mo3 O2 158.7(3) . . ?
 O4 Mo3 O3 101.2(3) . . ?
 O4 Mo3 O12 92.3(3) . 3_666 ?
 O5 Mo3 O1 101.6(4) . . ?
 O5 Mo3 O2 93.8(3) . . ?
 O5 Mo3 O3 95.7(3) . . ?
 O5 Mo3 O4 106.9(4) . . ?
 O5 Mo3 O12 158.9(3) . 3_666 ?
 O12 Mo3 O2 68.3(2) 3_666 . ?
 O2 Co1 O2 180.0 3_666 . ?
 O7 Co1 O2 96.1(2) . . ?
 O7 Co1 O2 96.1(2) 3_666 3_666 ?
 O7 Co1 O2 83.9(2) 3_666 . ?
 O7 Co1 O2 83.9(2) . 3_666 ?
 O7 Co1 O7 180.0(3) 3_666 . ?
 O12 Co1 O2 94.8(3) . . ?
 O12 Co1 O2 85.2(3) . 3_666 ?
 O12 Co1 O2 94.8(3) 3_666 3_666 ?
 O12 Co1 O2 85.2(3) 3_666 . ?
 O12 Co1 O7 84.3(2) 3_666 . ?
 O12 Co1 O7 95.7(2) 3_666 3_666 ?
 O12 Co1 O7 95.7(2) . . ?
 O12 Co1 O7 84.3(2) . 3_666 ?
 O12 Co1 O12 180.0 . 3_666 ?
 Mo3 O1 Mo1 119.0(3) . 3_666 ?
 Mo1 O2 Mo3 91.8(2) 3_666 . ?
 Co1 O2 Mo1 103.4(2) . 3_666 ?
 Co1 O2 Mo3 102.5(3) . . ?
 Mo2 O3 Mo3 118.4(3) . . ?
 Mo2 O7 Mo1 93.3(2) . . ?
 Co1 O7 Mo1 104.8(2) . . ?
 Co1 O7 Mo2 104.2(2) . . ?
 Mo1 O9 Mo2 116.5(3) . . ?
 Mo3 O12 Mo2 92.7(2) 3_666 3_666 ?
 Co1 O12 Mo2 103.2(3) . 3_666 ?
 Co1 O12 Mo3 104.0(2) . 3_666 ?
 H1WA O1W H1WB 109.4 . . ?
 H2WA O2W H2WB 109.4 . . ?
 H3WA O3W H3WB 109.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
