#------------------------------------------------------------------------------
#$Date: 2021-04-15 12:45:56 +0300 (Thu, 15 Apr 2021) $
#$Revision: 264207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561830.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561830
loop_
_publ_author_name
'Sanda, Suresh'
'Biswas, Soumava'
'Parshamoni, Srinivasulu'
'Konar, Sanjit'
_publ_section_title
;
 Unraveling the multi-functional behavior in a series of Metal Organic
 Frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               111
_journal_paper_doi               10.1016/j.jssc.2015.05.012
_journal_volume                  229
_journal_year                    2015
_chemical_formula_moiety         'C22 H16 Co N2 O6 S2'
_chemical_formula_sum            'C22 H16 Co N2 O6 S2'
_chemical_formula_weight         527.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.497(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4806(14)
_cell_length_b                   21.312(4)
_cell_length_c                   11.3293(17)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.63
_cell_volume                     2522.8(7)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0082
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+1.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2755
_reflns_number_total             3101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc5.cif
_cod_data_source_block           COMPOUND2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1561830
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Co01 Co 0.08125(3) 1.0000 0.21301(2) 0.03012(13) Uani 1 2 d S T P . .
S1 S 0.49519(4) 1.22555(2) 0.41029(4) 0.04081(14) Uani 1 1 d . . . . .
O1 O 0.14812(16) 1.0000 0.04218(14) 0.0346(4) Uani 1 2 d S T P . .
H1 H 0.1133 1.0284 0.0028 0.052 Uiso 0.5 1 calc R U P . .
O3 O -0.04672(12) 0.92777(6) 0.14545(10) 0.0364(3) Uani 1 1 d . . . . .
O2 O -0.00483(18) 1.0000 0.36918(14) 0.0400(4) Uani 1 2 d S T P . .
H2 H -0.0610 0.9732 0.3666 0.060 Uiso 0.5 1 calc R U P . .
O4 O -0.12877(16) 0.89741(7) 0.31271(11) 0.0552(4) Uani 1 1 d . . . . .
N1 N 0.21658(15) 1.07184(7) 0.27831(12) 0.0394(3) Uani 1 1 d . . . . .
C5 C -0.21025(15) 0.77016(8) -0.03143(14) 0.0323(3) Uani 1 1 d . . . . .
C2 C -0.17701(16) 0.83676(7) 0.14154(14) 0.0331(3) Uani 1 1 d . . . . .
C3 C -0.25615(17) 0.79659(9) 0.20330(15) 0.0389(4) Uani 1 1 d . . . . .
H3 H -0.2704 0.8054 0.2816 0.047 Uiso 1 1 calc R U . . .
C10 C 0.39754(19) 1.13793(10) 0.25616(17) 0.0454(4) Uani 1 1 d . . . . .
H10 H 0.4619 1.1508 0.2096 0.054 Uiso 1 1 calc R U . . .
C6 C -0.15701(16) 0.82391(8) 0.02571(14) 0.0342(3) Uani 1 1 d . . . . .
H6 H -0.1075 0.8511 -0.0158 0.041 Uiso 1 1 calc R U . . .
C9 C 0.38735(16) 1.16400(8) 0.36662(15) 0.0365(4) Uani 1 1 d . . . . .
C4 C -0.31167(18) 0.74516(9) 0.14962(15) 0.0394(4) Uani 1 1 d . . . . .
H4 H -0.3647 0.7198 0.1912 0.047 Uiso 1 1 calc R U . . .
C11 C 0.31110(19) 1.09258(10) 0.21592(16) 0.0442(4) Uani 1 1 d . . . . .
H11 H 0.3189 1.0755 0.1413 0.053 Uiso 1 1 calc R U . . .
C1 C -0.11354(17) 0.89145(8) 0.20554(14) 0.0353(3) Uani 1 1 d . . . . .
C7 C 0.2089(2) 1.09736(11) 0.38578(17) 0.0541(5) Uani 1 1 d . . . . .
H7 H 0.1445 1.0835 0.4314 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2910(2) 1.14288(12) 0.43202(17) 0.0532(5) Uani 1 1 d . . . . .
H8 H 0.2815 1.1593 0.5069 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Co01 O1 173.29(7) . .
O2 Co01 O3 90.16(5) . .
O1 Co01 O3 85.18(5) . .
O2 Co01 O3 90.16(5) . 6_575
O1 Co01 O3 85.18(5) . 6_575
O3 Co01 O3 91.82(7) . 6_575
O2 Co01 N1 91.48(5) . 6_575
O1 Co01 N1 93.29(5) . 6_575
O3 Co01 N1 89.37(6) . 6_575
O3 Co01 N1 177.97(5) 6_575 6_575
O2 Co01 N1 91.48(6) . .
O1 Co01 N1 93.29(5) . .
O3 Co01 N1 177.97(5) . .
O3 Co01 N1 89.37(6) 6_575 .
N1 Co01 N1 89.39(8) 6_575 .
C9 S1 S1 105.06(6) . 2_656
C1 O3 Co01 126.83(11) . .
C11 N1 C7 116.46(17) . .
C11 N1 Co01 122.90(12) . .
C7 N1 Co01 120.63(13) . .
C6 C5 C4 122.31(14) . 7_465
C6 C5 C5 119.10(18) . 7_465
C4 C5 C5 118.59(19) 7_465 7_465
C6 C2 C3 119.44(15) . .
C6 C2 C1 121.45(15) . .
C3 C2 C1 119.08(14) . .
C4 C3 C2 120.84(15) . .
C11 C10 C9 119.11(17) . .
C2 C6 C5 121.11(15) . .
C8 C9 C10 117.97(17) . .
C8 C9 S1 124.76(14) . .
C10 C9 S1 117.18(14) . .
C3 C4 C5 120.87(15) . 7_465
N1 C11 C10 123.54(17) . .
O4 C1 O3 125.23(16) . .
O4 C1 C2 117.73(15) . .
O3 C1 C2 117.04(14) . .
N1 C7 C8 123.51(19) . .
C7 C8 C9 119.39(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O2 2.0481(17) .
Co01 O1 2.1094(16) .
Co01 O3 2.1432(12) .
Co01 O3 2.1432(12) 6_575
Co01 N1 2.1767(15) 6_575
Co01 N1 2.1768(15) .
S1 C9 1.7763(18) .
S1 S1 2.0274(9) 2_656
O3 C1 1.276(2) .
O4 C1 1.243(2) .
N1 C11 1.336(2) .
N1 C7 1.342(2) .
C5 C6 1.409(2) .
C5 C4 1.414(2) 7_465
C5 C5 1.426(3) 7_465
C2 C6 1.373(2) .
C2 C3 1.415(2) .
C2 C1 1.500(2) .
C3 C4 1.362(2) .
C10 C11 1.378(3) .
C10 C9 1.381(3) .
C9 C8 1.374(3) .
C4 C5 1.414(2) 7_465
C7 C8 1.373(3) .
