# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sn_574data_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1018254'
loop_
_audit_author_name
_audit_author_address
'Vaidhyanathan R.'
;Indian Institute of Science Education and Research
India
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Magnesium 4-pyridine carboxylate' 
;
_chemical_name_common            'Magnesium isonicotinate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H23 Mg2 N5 O9'
_chemical_formula_sum            'C27 H23 Mg2 N5 O9'
_chemical_formula_weight         610.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8763(6)
_cell_length_b                   13.0177(9)
_cell_length_c                   10.6775(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8430(19)
_cell_angle_gamma                90.00
_cell_volume                     1348.26(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4543
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      72.05

_exptl_crystal_description       Cube
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         Micro-focus
_diffrn_radiation_monochromator  Micro-focus
_diffrn_measurement_device_type  'D8-Venture -Photon100'
_diffrn_measurement_method       'APEX II'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17875
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         72.05
_reflns_number_total             4543
_reflns_number_gt                4410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The solvent molecule, DMF, was slightly disordered and this was modeled
 the solvent molecule seemed to be highly correlated with some of the 
 framework atoms possibly due to the ultra-microporous character generating 
 strong interactions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0846P)²+1.3028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(10)
_refine_ls_number_reflns         4543
_refine_ls_number_parameters     391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 1.12293(10) 0.58586(13) 0.75147(10) 0.00793(19) Uani 1 1 d . . .
Mg2 Mg 0.62648(10) 0.58678(13) 0.74895(10) 0.00798(19) Uani 1 1 d . . .
C1 C 0.8415(3) 0.6778(3) 0.5975(3) 0.0096(7) Uani 1 1 d . . .
C2 C 0.8501(3) 0.7691(3) 0.5085(3) 0.0119(7) Uani 1 1 d . . .
C3 C 0.9703(3) 0.7940(3) 0.4667(3) 0.0161(6) Uani 1 1 d . . .
H3 H 1.0504 0.7528 0.4899 0.019 Uiso 1 1 calc R . .
C4 C 0.9725(3) 0.8804(3) 0.3901(3) 0.0162(6) Uani 1 1 d . . .
H4 H 1.0554 0.8965 0.3615 0.019 Uiso 1 1 calc R . .
C5 C 0.7451(3) 0.9162(3) 0.3921(3) 0.0147(6) Uani 1 1 d . . .
H5 H 0.6657 0.9576 0.3652 0.018 Uiso 1 1 calc R . .
C6 C 0.7347(3) 0.8311(3) 0.4688(2) 0.0140(6) Uani 1 1 d . . .
H6 H 0.6497 0.8154 0.4939 0.017 Uiso 1 1 calc R . .
C7 C 0.9067(3) 0.4920(3) 0.9043(3) 0.0087(7) Uani 1 1 d . . .
C8 C 0.9020(3) 0.4019(3) 0.9916(3) 0.0090(7) Uani 1 1 d . . .
C9 C 0.7792(3) 0.3747(3) 1.0292(2) 0.0136(6) Uani 1 1 d . . .
H9 H 0.6983 0.4148 1.0043 0.016 Uiso 1 1 calc R . .
C10 C 0.7776(3) 0.2877(3) 1.1038(3) 0.0140(6) Uani 1 1 d . . .
H10 H 0.6933 0.2685 1.1278 0.017 Uiso 1 1 calc R . .
C11 C 1.0080(3) 0.2584(3) 1.1096(3) 0.0152(6) Uani 1 1 d . . .
H11 H 1.0886 0.2189 1.1389 0.018 Uiso 1 1 calc R . .
C12 C 1.0178(3) 0.3428(3) 1.0337(3) 0.0154(6) Uani 1 1 d . . .
H12 H 1.1034 0.3602 1.0108 0.018 Uiso 1 1 calc R . .
C13 C 0.4049(3) 0.4927(3) 0.8976(3) 0.0101(7) Uani 1 1 d . . .
C14 C 0.3955(3) 0.4000(3) 0.9808(3) 0.0117(7) Uani 1 1 d . . .
C15 C 0.3913(3) 0.4098(3) 1.1079(3) 0.0174(6) Uani 1 1 d . . .
H15 H 0.3924 0.4759 1.1457 0.021 Uiso 1 1 calc R . .
C16 C 0.3855(3) 0.3224(3) 1.1807(3) 0.0176(6) Uani 1 1 d . . .
H16 H 0.3826 0.3308 1.2685 0.021 Uiso 1 1 calc R . .
C17 C 0.3854(3) 0.2182(3) 1.0085(3) 0.0208(6) Uani 1 1 d . . .
H17 H 0.3819 0.1513 0.9723 0.025 Uiso 1 1 calc R . .
C18 C 0.3919(3) 0.3012(3) 0.9296(3) 0.0221(7) Uani 1 1 d . . .
H18 H 0.3938 0.2912 0.8418 0.027 Uiso 1 1 calc R . .
C19 C 0.3432(3) 0.6784(3) 0.6017(3) 0.0090(7) Uani 1 1 d . . .
C20 C 0.3521(3) 0.7738(3) 0.5196(3) 0.0123(8) Uani 1 1 d . . .
C21 C 0.3415(3) 0.8715(3) 0.5674(3) 0.0170(6) Uani 1 1 d . . .
H21 H 0.3279 0.8808 0.6524 0.020 Uiso 1 1 calc R . .
C22 C 0.3508(3) 0.9558(3) 0.4903(3) 0.0181(6) Uani 1 1 d . . .
H22 H 0.3483 1.0225 0.5259 0.022 Uiso 1 1 calc R . .
C23 C 0.3703(3) 0.8526(3) 0.3210(3) 0.0175(6) Uani 1 1 d . . .
H23 H 0.3771 0.8455 0.2338 0.021 Uiso 1 1 calc R . .
C24 C 0.3683(3) 0.7645(3) 0.3931(3) 0.0184(6) Uani 1 1 d . . .
H24 H 0.3777 0.6987 0.3571 0.022 Uiso 1 1 calc R . .
N1 N 0.8628(2) 0.9421(3) 0.3547(2) 0.0118(6) Uani 1 1 d . . .
N2 N 0.8892(2) 0.2293(3) 1.1438(2) 0.0105(6) Uani 1 1 d . . .
N3 N 0.3838(2) 0.2266(3) 1.1343(2) 0.0126(6) Uani 1 1 d . . .
N4 N 0.3631(3) 0.9476(3) 0.3680(2) 0.0113(6) Uani 1 1 d . . .
O1 O 0.9451(2) 0.6218(2) 0.62385(19) 0.0126(5) Uani 1 1 d . . .
O2 O 0.7306(2) 0.6704(2) 0.6358(2) 0.0114(5) Uani 1 1 d . . .
O3 O 1.0203(2) 0.5073(2) 0.8698(2) 0.0126(5) Uani 1 1 d . . .
O4 O 0.8002(2) 0.54562(19) 0.8733(2) 0.0113(5) Uani 1 1 d . . .
O5 O 0.30648(19) 0.55384(19) 0.87655(19) 0.0113(5) Uani 1 1 d . . .
O6 O 0.5184(2) 0.5009(2) 0.8589(2) 0.0111(5) Uani 1 1 d . . .
O7 O 0.4489(2) 0.6235(2) 0.6243(2) 0.0141(5) Uani 1 1 d . . .
O8 O 0.2316(2) 0.6657(2) 0.6357(2) 0.0128(5) Uani 1 1 d . . .
O100 O 0.2609(3) 0.0854(3) 0.7440(3) 0.0585(9) Uani 1 1 d . . .
N100 N 0.0286(4) 0.0763(3) 0.7428(3) 0.0446(8) Uani 1 1 d . . .
C100 C -0.0707(19) 0.0162(8) 0.6780(7) 0.315(13) Uani 1 1 d . . .
H10D H -0.1156 0.0516 0.6002 0.472 Uiso 1 1 calc R . .
H10E H -0.1391 0.0013 0.7312 0.472 Uiso 1 1 calc R . .
H10F H -0.0301 -0.0483 0.6553 0.472 Uiso 1 1 calc R . .
C101 C -0.0094(15) 0.1479(8) 0.8201(7) 0.214(8) Uani 1 1 d . . .
H10A H 0.0534 0.1459 0.9030 0.321 Uiso 1 1 calc R . .
H10B H -0.1037 0.1341 0.8320 0.321 Uiso 1 1 calc R . .
H10C H -0.0054 0.2160 0.7818 0.321 Uiso 1 1 calc R . .
C102 C 0.1431(6) 0.0499(5) 0.7000(6) 0.0337(18) Uiso 0.601(11) 1 d P . .
H102 H 0.1347 0.0016 0.6323 0.040 Uiso 0.601(11) 1 calc PR . .
C103 C 0.1629(11) 0.1157(9) 0.7906(11) 0.048(3) Uiso 0.399(11) 1 d P . .
H103 H 0.1769 0.1649 0.8575 0.057 Uiso 0.399(11) 1 calc PR . .


_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
Mg1 O3 2.037(3) . ?
Mg1 O1 2.064(2) . ?
Mg1 O8 2.064(2) 1_655 ?
Mg1 O5 2.082(2) 1_655 ?
Mg1 N2 2.192(4) 2_757 ?
Mg1 N1 2.206(4) 2_746 ?
Mg2 O4 2.034(2) . ?
Mg2 O2 2.042(3) . ?
Mg2 O7 2.049(2) . ?
Mg2 O6 2.059(2) . ?
Mg2 N4 2.214(4) 2_646 ?
Mg2 N3 2.219(4) 2_657 ?
C1 O2 1.243(4) . ?
C1 O1 1.244(4) . ?
C1 C2 1.534(5) . ?
C2 C3 1.383(4) . ?
C2 C6 1.396(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.344(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.341(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O4 1.253(4) . ?
C7 O3 1.261(4) . ?
C7 C8 1.505(5) . ?
C8 C12 1.382(4) . ?
C8 C9 1.394(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.341(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.347(4) . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O5 1.244(4) . ?
C13 O6 1.269(4) . ?
C13 C14 1.511(5) . ?
C14 C15 1.372(4) . ?
C14 C18 1.396(5) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 N3 1.341(5) . ?
C16 H16 0.9500 . ?
C17 N3 1.351(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O8 1.235(4) . ?
C19 O7 1.251(4) . ?
C19 C20 1.532(5) . ?
C20 C21 1.382(5) . ?
C20 C24 1.395(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 N4 1.339(4) . ?
C22 H22 0.9500 . ?
C23 N4 1.341(5) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 Mg1 2.206(4) 2_756 ?
N2 Mg1 2.192(4) 2_747 ?
N3 Mg2 2.219(4) 2_647 ?
N4 Mg2 2.214(4) 2_656 ?
O5 Mg1 2.082(2) 1_455 ?
O8 Mg1 2.064(2) 1_455 ?
O100 C103 1.233(11) . ?
O100 C102 1.258(7) . ?
N100 C100 1.340(9) . ?
N100 C101 1.345(7) . ?
N100 C102 1.342(7) . ?
N100 C103 1.425(12) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?

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
O3 Mg1 O1 93.59(10) . . ?
O3 Mg1 O8 178.39(12) . 1_655 ?
O1 Mg1 O8 87.96(10) . 1_655 ?
O3 Mg1 O5 88.64(10) . 1_655 ?
O1 Mg1 O5 177.72(15) . 1_655 ?
O8 Mg1 O5 89.81(9) 1_655 1_655 ?
O3 Mg1 N2 91.73(11) . 2_757 ?
O1 Mg1 N2 91.26(11) . 2_757 ?
O8 Mg1 N2 87.78(12) 1_655 2_757 ?
O5 Mg1 N2 88.17(11) 1_655 2_757 ?
O3 Mg1 N1 88.85(12) . 2_746 ?
O1 Mg1 N1 88.96(11) . 2_746 ?
O8 Mg1 N1 91.64(11) 1_655 2_746 ?
O5 Mg1 N1 91.59(11) 1_655 2_746 ?
N2 Mg1 N1 179.37(13) 2_757 2_746 ?
O4 Mg2 O2 93.99(10) . . ?
O4 Mg2 O7 178.12(17) . . ?
O2 Mg2 O7 87.47(10) . . ?
O4 Mg2 O6 87.09(10) . . ?
O2 Mg2 O6 178.54(12) . . ?
O7 Mg2 O6 91.43(10) . . ?
O4 Mg2 N4 91.70(12) . 2_646 ?
O2 Mg2 N4 91.20(11) . 2_646 ?
O7 Mg2 N4 87.08(11) . 2_646 ?
O6 Mg2 N4 87.79(12) . 2_646 ?
O4 Mg2 N3 88.38(11) . 2_657 ?
O2 Mg2 N3 88.63(12) . 2_657 ?
O7 Mg2 N3 92.85(12) . 2_657 ?
O6 Mg2 N3 92.38(11) . 2_657 ?
N4 Mg2 N3 179.82(15) 2_646 2_657 ?
O2 C1 O1 128.2(3) . . ?
O2 C1 C2 114.8(3) . . ?
O1 C1 C2 117.0(3) . . ?
C3 C2 C6 117.9(3) . . ?
C3 C2 C1 122.2(3) . . ?
C6 C2 C1 119.9(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N1 C4 C3 123.2(3) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
N1 C5 C6 122.6(3) . . ?
N1 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C2 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C2 C6 H6 120.3 . . ?
O4 C7 O3 125.7(3) . . ?
O4 C7 C8 118.4(3) . . ?
O3 C7 C8 115.8(3) . . ?
C12 C8 C9 118.5(3) . . ?
C12 C8 C7 121.1(3) . . ?
C9 C8 C7 120.4(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.3(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C12 123.0(3) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C8 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
O5 C13 O6 126.5(3) . . ?
O5 C13 C14 119.0(3) . . ?
O6 C13 C14 114.4(3) . . ?
C15 C14 C18 118.0(3) . . ?
C15 C14 C13 121.6(3) . . ?
C18 C14 C13 120.4(3) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N3 C16 C15 123.8(3) . . ?
N3 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N3 C17 C18 123.7(3) . . ?
N3 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C14 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C14 C18 H18 120.5 . . ?
O8 C19 O7 128.7(3) . . ?
O8 C19 C20 115.3(3) . . ?
O7 C19 C20 116.0(3) . . ?
C21 C20 C24 117.9(3) . . ?
C21 C20 C19 121.2(3) . . ?
C24 C20 C19 120.8(3) . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N4 C22 C21 123.0(3) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C24 123.3(3) . . ?
N4 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C20 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C20 C24 H24 120.6 . . ?
C5 N1 C4 117.6(3) . . ?
C5 N1 Mg1 120.6(2) . 2_756 ?
C4 N1 Mg1 121.7(2) . 2_756 ?
C10 N2 C11 117.4(3) . . ?
C10 N2 Mg1 121.7(2) . 2_747 ?
C11 N2 Mg1 120.8(2) . 2_747 ?
C16 N3 C17 116.1(3) . . ?
C16 N3 Mg2 123.7(2) . 2_647 ?
C17 N3 Mg2 120.2(3) . 2_647 ?
C22 N4 C23 117.4(3) . . ?
C22 N4 Mg2 120.5(3) . 2_656 ?
C23 N4 Mg2 122.1(2) . 2_656 ?
C1 O1 Mg1 147.5(2) . . ?
C1 O2 Mg2 144.0(2) . . ?
C7 O3 Mg1 146.5(2) . . ?
C7 O4 Mg2 151.9(2) . . ?
C13 O5 Mg1 143.2(2) . 1_455 ?
C13 O6 Mg2 144.6(2) . . ?
C19 O7 Mg2 147.1(2) . . ?
C19 O8 Mg1 146.9(2) . 1_455 ?
C103 O100 C102 61.8(6) . . ?
C100 N100 C101 117.4(11) . . ?
C100 N100 C102 104.9(9) . . ?
C101 N100 C102 137.4(8) . . ?
C100 N100 C103 159.5(11) . . ?
C101 N100 C103 83.0(8) . . ?
C102 N100 C103 55.0(5) . . ?
N100 C100 H10D 109.5 . . ?
N100 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
N100 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N100 C101 H10A 109.5 . . ?
N100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O100 C102 N100 124.0(5) . . ?
O100 C102 H102 118.0 . . ?
N100 C102 H102 118.0 . . ?
O100 C103 N100 119.3(9) . . ?
O100 C103 H103 120.4 . . ?
N100 C103 H103 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        72.05
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.079

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_sn_1383_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1893203'
loop_
_audit_author_name
_audit_author_address
'Vaidhyanathan R.'
;Indian Institute of Science Education and Research
India
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Copper Pyridine carboxylate' 
;
_chemical_name_common            'Copper Pyridine carboxylate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H8 Cu N2 O4, C4 H8 O'
_chemical_formula_sum            'C16 H16 Cu N2 O5'
_chemical_formula_weight         379.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4487(8)
_cell_length_b                   12.3600(8)
_cell_length_c                   12.3919(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.201(3)
_cell_angle_gamma                90.00
_cell_volume                     1559.60(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2868
_cell_measurement_theta_min      4.34
_cell_measurement_theta_max      68.66

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
 'multi-scan'
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40201
_diffrn_reflns_av_R_equivalents  0.2089
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.34
_diffrn_reflns_theta_max         68.66
_reflns_number_total             2868
_reflns_number_gt                1758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0953P)²+7.6510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2868
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2193
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.78899(9) 0.46574(8) 0.46642(8) 0.0422(3) Uani 1 1 d . . .
O4 O 1.0801(5) 0.5459(4) 0.6260(4) 0.0505(12) Uani 1 1 d . . .
O1 O 0.6679(5) 0.3598(4) 0.3500(4) 0.0466(12) Uani 1 1 d . . .
O3 O 0.8738(5) 0.5762(4) 0.5931(4) 0.0499(12) Uani 1 1 d . . .
O2 O 0.5342(5) 0.3887(4) 0.4334(5) 0.0590(14) Uani 1 1 d . . .
N1 N 0.3178(6) 0.0858(5) 0.1402(5) 0.0438(13) Uani 1 1 d . . .
N2 N 1.1308(6) 0.8484(5) 0.9101(5) 0.0443(14) Uani 1 1 d . . .
C8 C 1.0405(7) 0.6853(6) 0.7370(6) 0.0450(17) Uani 1 1 d . . .
C7 C 0.9961(7) 0.5942(6) 0.6449(6) 0.0442(16) Uani 1 1 d . . .
C2 C 0.4752(7) 0.2539(6) 0.2811(6) 0.0477(17) Uani 1 1 d . . .
C1 C 0.5651(7) 0.3420(6) 0.3627(7) 0.0487(18) Uani 1 1 d . . .
C5 C 0.3998(7) 0.1386(6) 0.1074(6) 0.0476(17) Uani 1 1 d . . .
H5 H 0.4027 0.1178 0.0348 0.057 Uiso 1 1 calc R . .
C3 C 0.3903(7) 0.2000(6) 0.3146(7) 0.0515(18) Uani 1 1 d . . .
H3 H 0.3838 0.2207 0.3855 0.062 Uiso 1 1 calc R . .
C4 C 0.3151(7) 0.1154(6) 0.2426(6) 0.0495(18) Uani 1 1 d . . .
H4 H 0.2594 0.0771 0.2672 0.059 Uiso 1 1 calc R . .
C9 C 0.9662(8) 0.7196(6) 0.7916(7) 0.056(2) Uani 1 1 d . . .
H9 H 0.8828 0.6881 0.7705 0.067 Uiso 1 1 calc R . .
C6 C 0.4799(7) 0.2220(6) 0.1758(6) 0.0492(18) Uani 1 1 d . . .
H6 H 0.5374 0.2572 0.1510 0.059 Uiso 1 1 calc R . .
C10 C 1.0152(7) 0.8017(6) 0.8787(7) 0.0526(19) Uani 1 1 d . . .
H10 H 0.9640 0.8248 0.9169 0.063 Uiso 1 1 calc R . .
C12 C 1.1583(7) 0.7348(6) 0.7675(7) 0.056(2) Uani 1 1 d . . .
H12 H 1.2117 0.7125 0.7312 0.067 Uiso 1 1 calc R . .
C11 C 1.1988(8) 0.8175(7) 0.8518(7) 0.060(2) Uani 1 1 d . . .
H11 H 1.2784 0.8540 0.8692 0.072 Uiso 1 1 calc R . .
C102 C 0.2631(13) 0.0863(10) 0.4752(10) 0.092(3) Uani 1 1 d . . .
H10A H 0.3274 0.1463 0.4998 0.111 Uiso 1 1 calc R . .
H10B H 0.2210 0.0800 0.3857 0.111 Uiso 1 1 calc R . .
C103 C 0.1704(15) 0.1064(12) 0.5131(15) 0.136(5) Uani 1 1 d . . .
H10C H 0.0818 0.1038 0.4429 0.163 Uiso 1 1 calc R . .
H10D H 0.1839 0.1795 0.5493 0.163 Uiso 1 1 calc R . .
C101 C 0.3252(16) -0.0081(11) 0.5271(15) 0.129(5) Uani 1 1 d . . .
H10E H 0.4170 0.0064 0.5878 0.154 Uiso 1 1 calc R . .
H10F H 0.3262 -0.0574 0.4645 0.154 Uiso 1 1 calc R . .
C100 C 0.2541(17) -0.0561(14) 0.5841(18) 0.156(7) Uani 1 1 d . . .
H10G H 0.1946 -0.1123 0.5298 0.187 Uiso 1 1 calc R . .
H10H H 0.3169 -0.0921 0.6599 0.187 Uiso 1 1 calc R . .
O100 O 0.181(3) 0.0180(14) 0.611(2) 0.343(14) 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
Cu01 O3 1.969(5) . ?
Cu01 O1 1.972(5) . ?
Cu01 N1 1.991(6) 2_655 ?
Cu01 N2 2.001(6) 2_746 ?
Cu01 O4 2.269(5) 3_766 ?
O4 C7 1.242(8) . ?
O4 Cu01 2.269(5) 3_766 ?
O1 C1 1.276(9) . ?
O3 C7 1.265(8) . ?
O2 C1 1.229(9) . ?
N1 C4 1.335(9) . ?
N1 C5 1.350(9) . ?
N1 Cu01 1.991(6) 2_645 ?
N2 C11 1.337(10) . ?
N2 C10 1.329(9) . ?
N2 Cu01 2.001(6) 2_756 ?
C8 C12 1.368(10) . ?
C8 C9 1.375(10) . ?
C8 C7 1.516(9) . ?
C2 C3 1.389(10) . ?
C2 C6 1.387(10) . ?
C2 C1 1.522(10) . ?
C5 C6 1.382(10) . ?
C5 H5 0.9500 . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.398(10) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C12 C11 1.382(10) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C102 C103 1.366(16) . ?
C102 C101 1.365(16) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 O100 1.60(2) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C101 C100 1.429(18) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C100 O100 1.384(19) . ?
C100 H10G 0.9900 . ?
C100 H10H 0.9900 . ?

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
O3 Cu01 O1 165.7(2) . . ?
O3 Cu01 N1 86.7(2) . 2_655 ?
O1 Cu01 N1 89.8(2) . 2_655 ?
O3 Cu01 N2 90.4(2) . 2_746 ?
O1 Cu01 N2 90.1(2) . 2_746 ?
N1 Cu01 N2 167.3(2) 2_655 2_746 ?
O3 Cu01 O4 104.3(2) . 3_766 ?
O1 Cu01 O4 89.68(19) . 3_766 ?
N1 Cu01 O4 93.4(2) 2_655 3_766 ?
N2 Cu01 O4 99.3(2) 2_746 3_766 ?
C7 O4 Cu01 150.8(5) . 3_766 ?
C1 O1 Cu01 113.8(5) . . ?
C7 O3 Cu01 123.7(5) . . ?
C4 N1 C5 118.4(6) . . ?
C4 N1 Cu01 124.1(5) . 2_645 ?
C5 N1 Cu01 117.5(5) . 2_645 ?
C11 N2 C10 117.7(6) . . ?
C11 N2 Cu01 116.3(5) . 2_756 ?
C10 N2 Cu01 126.0(5) . 2_756 ?
C12 C8 C9 118.7(7) . . ?
C12 C8 C7 119.3(7) . . ?
C9 C8 C7 122.0(6) . . ?
O4 C7 O3 126.4(7) . . ?
O4 C7 C8 118.5(6) . . ?
O3 C7 C8 115.2(6) . . ?
C3 C2 C6 118.6(7) . . ?
C3 C2 C1 119.8(7) . . ?
C6 C2 C1 121.5(7) . . ?
O2 C1 O1 126.1(7) . . ?
O2 C1 C2 118.8(7) . . ?
O1 C1 C2 115.1(7) . . ?
N1 C5 C6 122.2(7) . . ?
N1 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
N1 C4 C3 122.8(7) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C8 C9 C10 118.9(7) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C2 C6 C5 119.3(7) . . ?
C2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C10 C9 122.4(7) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C8 C12 C11 119.1(8) . . ?
C8 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N2 C11 C12 122.9(7) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C103 C102 C101 108.2(12) . . ?
C103 C102 H10A 110.0 . . ?
C101 C102 H10A 110.0 . . ?
C103 C102 H10B 110.0 . . ?
C101 C102 H10B 110.0 . . ?
H10A C102 H10B 108.4 . . ?
C102 C103 O100 109.8(12) . . ?
C102 C103 H10C 109.7 . . ?
O100 C103 H10C 109.7 . . ?
C102 C103 H10D 109.7 . . ?
O100 C103 H10D 109.7 . . ?
H10C C103 H10D 108.2 . . ?
C102 C101 C100 107.2(13) . . ?
C102 C101 H10E 110.3 . . ?
C100 C101 H10E 110.3 . . ?
C102 C101 H10F 110.3 . . ?
C100 C101 H10F 110.3 . . ?
H10E C101 H10F 108.5 . . ?
O100 C100 C101 113.1(16) . . ?
O100 C100 H10G 109.0 . . ?
C101 C100 H10G 109.0 . . ?
O100 C100 H10H 109.0 . . ?
C101 C100 H10H 109.0 . . ?
H10G C100 H10H 107.8 . . ?
C100 O100 C103 96.3(14) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        68.66
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.115
