#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:10:02 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246797.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_7246797
loop_
_publ_author_name
'Sethi, Tapaswini'
'Bhattacharya, Debarati'
'Das, Dinabandhu'
_publ_section_title
;
 Tuning of thermal expansion properties of a mixed-ligand MOF by ligand
 variation
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3356
_journal_page_last               3360
_journal_paper_doi               10.1039/D3CE00334E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-04 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.520(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.777(3)
_cell_length_b                   10.2704(15)
_cell_length_c                   16.306(2)
_cell_measurement_reflns_used    9154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.44
_cell_volume                     3352.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42019
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         2.229
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0251
_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)+(0.0302P)²+4.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3712
_reflns_number_total             4175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00334e2.cif
_cod_data_source_block           100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246797--7246804.cif.
;
_cod_original_cell_volume        3352.7(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246797
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_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'
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
Co1 Co 0.57771(2) 0.75748(2) 0.69272(2) 0.00842(6) Uani 1 1 d . . . . .
O2 O 0.44720(4) -0.07946(9) 0.75518(6) 0.01274(18) Uani 1 1 d . . . . .
O1 O 0.55203(5) 0.59319(9) 0.74212(6) 0.01396(19) Uani 1 1 d . . . . .
O3 O 0.62391(5) 0.64947(9) 0.60692(6) 0.01384(19) Uani 1 1 d . . . . .
O4 O 0.63594(5) 0.86147(9) 0.62216(6) 0.01446(19) Uani 1 1 d . . . . .
N1 N 0.48985(6) 0.75962(10) 0.58868(7) 0.0123(2) Uani 1 1 d . . . . .
N2 N 0.17132(6) 0.74743(10) 0.28934(7) 0.0127(2) Uani 1 1 d . . . . .
C6 C 0.500000 -0.02415(17) 0.750000 0.0104(3) Uani 1 2 d S T P . .
C7 C 0.64997(7) 0.75481(12) 0.59295(8) 0.0127(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.53815(17) 0.750000 0.0114(3) Uani 1 2 d S T P . .
C11 C 0.36812(7) 0.75311(12) 0.46162(9) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.30086(7) 0.74974(12) 0.39994(9) 0.0139(3) Uani 1 1 d . . . . .
C12 C 0.40374(7) 0.63936(13) 0.48970(8) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.387291 0.557527 0.465938 0.018 Uiso 1 1 calc R U . . .
C14 C 0.45721(7) 0.86913(13) 0.55804(8) 0.0142(3) Uani 1 1 d . . . . .
H14 H 0.476380 0.950050 0.580140 0.017 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.12168(17) 0.750000 0.0119(3) Uani 1 2 d S T P . .
C2 C 0.500000 0.39203(17) 0.750000 0.0121(3) Uani 1 2 d S T P . .
C19 C 0.27563(7) 0.85692(13) 0.34920(9) 0.0163(3) Uani 1 1 d . . . . .
H19 H 0.302167 0.932741 0.351039 0.020 Uiso 1 1 calc R U . . .
C8 C 0.70110(7) 0.75284(12) 0.54369(9) 0.0140(3) Uani 1 1 d . . . . .
C13 C 0.46362(6) 0.64713(13) 0.55287(8) 0.0140(3) Uani 1 1 d . . . . .
H13 H 0.487243 0.568759 0.571710 0.017 Uiso 1 1 calc R U . . .
C15 C 0.39677(7) 0.87051(13) 0.49564(8) 0.0151(3) Uani 1 1 d . . . . .
H15 H 0.375201 0.950698 0.476356 0.018 Uiso 1 1 calc R U . . .
C20 C 0.21123(7) 0.85164(13) 0.29591(9) 0.0164(3) Uani 1 1 d . . . . .
H20 H 0.194518 0.925949 0.262240 0.020 Uiso 1 1 calc R U . . .
C9 C 0.69164(7) 0.67779(14) 0.47059(9) 0.0188(3) Uani 1 1 d . . . . .
H9 H 0.651840 0.628506 0.450468 0.023 Uiso 1 1 calc R U . . .
C4 C 0.44837(7) 0.18940(13) 0.77039(9) 0.0165(3) Uani 1 1 d . . . . .
H4 H 0.413076 0.143115 0.784176 0.020 Uiso 1 1 calc R U . . .
C3 C 0.44841(7) 0.32429(13) 0.77060(9) 0.0170(3) Uani 1 1 d . . . . .
H3 H 0.413266 0.370526 0.784776 0.020 Uiso 1 1 calc R U . . .
C17 C 0.25976(7) 0.64106(14) 0.39276(9) 0.0204(3) Uani 1 1 d . . . . .
H17 H 0.275110 0.565363 0.425676 0.025 Uiso 1 1 calc R U . . .
C18 C 0.19608(7) 0.64395(14) 0.33711(9) 0.0186(3) Uani 1 1 d . . . . .
H18 H 0.168815 0.568660 0.332815 0.022 Uiso 1 1 calc R U . . .
C10 C 0.74056(7) 0.67510(14) 0.42710(9) 0.0191(3) Uani 1 1 d . . . . .
H10 H 0.734206 0.623779 0.377094 0.023 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'
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
_geom_angle_publ_flag
O1 Co1 O2 113.96(4) . 2_666 ?
O1 Co1 N1 93.74(4) . . ?
O2 Co1 N1 93.75(4) 2_666 . ?
O1 Co1 N2 88.38(4) . 8_566 ?
O2 Co1 N2 89.69(4) 2_666 8_566 ?
N1 Co1 N2 174.84(4) . 8_566 ?
O1 Co1 O4 151.35(4) . . ?
O2 Co1 O4 93.29(4) 2_666 . ?
N1 Co1 O4 93.06(4) . . ?
N2 Co1 O4 82.88(4) 8_566 . ?
O1 Co1 O3 92.27(4) . . ?
O2 Co1 O3 153.72(4) 2_666 . ?
N1 Co1 O3 85.73(4) . . ?
N2 Co1 O3 89.48(4) 8_566 . ?
O4 Co1 O3 60.56(4) . . ?
O1 Co1 C7 121.69(4) . . ?
O2 Co1 C7 123.64(4) 2_666 . ?
N1 Co1 C7 91.02(5) . . ?
N2 Co1 C7 83.87(5) 8_566 . ?
O4 Co1 C7 30.36(4) . . ?
O3 Co1 C7 30.29(4) . . ?
C6 O2 Co1 137.16(9) . 2_646 ?
C1 O1 Co1 138.52(9) . . ?
C7 O3 Co1 87.92(8) . . ?
C7 O4 Co1 89.47(8) . . ?
C14 N1 C13 117.02(12) . . ?
C14 N1 Co1 123.05(9) . . ?
C13 N1 Co1 119.89(9) . . ?
C18 N2 C20 117.05(12) . . ?
C18 N2 Co1 122.67(9) . 8_465 ?
C20 N2 Co1 119.73(9) . 8_465 ?
O2 C6 O2 126.32(17) . 2_656 ?
O2 C6 C5 116.84(8) . . ?
O2 C6 C5 116.84(8) 2_656 . ?
O3 C7 O4 121.69(12) . . ?
O3 C7 C8 119.23(11) . . ?
O4 C7 C8 119.02(11) . . ?
O3 C7 Co1 61.80(7) . . ?
O4 C7 Co1 60.17(7) . . ?
C8 C7 Co1 172.23(10) . . ?
O1 C1 O1 126.53(17) . 2_656 ?
O1 C1 C2 116.74(8) . . ?
O1 C1 C2 116.74(8) 2_656 . ?
C15 C11 C12 117.53(12) . . ?
C15 C11 C16 120.90(11) . . ?
C12 C11 C16 121.53(11) . . ?
C17 C16 C19 117.34(12) . . ?
C17 C16 C11 121.33(12) . . ?
C19 C16 C11 121.30(12) . . ?
C13 C12 C11 119.16(12) . . ?
N1 C14 C15 123.39(12) . . ?
C4 C5 C4 120.02(17) 2_656 . ?
C4 C5 C6 119.99(9) 2_656 . ?
C4 C5 C6 119.99(9) . . ?
C3 C2 C3 120.04(17) . 2_656 ?
C3 C2 C1 119.98(8) . . ?
C3 C2 C1 119.98(8) 2_656 . ?
C20 C19 C16 119.19(12) . . ?
C9 C8 C10 119.97(13) . 7_666 ?
C9 C8 C7 120.77(12) . . ?
C10 C8 C7 119.25(12) 7_666 . ?
N1 C13 C12 123.42(12) . . ?
C14 C15 C11 119.30(12) . . ?
N2 C20 C19 123.60(12) . . ?
C10 C9 C8 119.69(13) . . ?
C3 C4 C5 120.03(13) . . ?
C4 C3 C2 119.94(13) . . ?
C18 C17 C16 119.56(13) . . ?
N2 C18 C17 123.24(13) . . ?
C9 C10 C8 120.34(13) . 7_666 ?
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
Co1 O1 2.0025(10) . ?
Co1 O2 2.0073(9) 2_666 ?
Co1 N1 2.1339(12) . ?
Co1 N2 2.1511(12) 8_566 ?
Co1 O4 2.1619(10) . ?
Co1 O3 2.1974(9) . ?
Co1 C7 2.4918(14) . ?
O2 C6 1.2582(12) . ?
O1 C1 1.2566(12) . ?
O3 C7 1.2576(16) . ?
O4 C7 1.2594(16) . ?
N1 C14 1.3391(17) . ?
N1 C13 1.3425(16) . ?
N2 C18 1.3366(17) . ?
N2 C20 1.3406(17) . ?
C6 C5 1.498(2) . ?
C7 C8 1.4936(19) . ?
C1 C2 1.501(2) . ?
C11 C15 1.3925(18) . ?
C11 C12 1.3932(18) . ?
C11 C16 1.4877(19) . ?
C16 C17 1.3912(18) . ?
C16 C19 1.3926(18) . ?
C12 C13 1.3890(18) . ?
C14 C15 1.3888(18) . ?
C5 C4 1.3913(16) 2_656 ?
C5 C4 1.3913(16) . ?
C2 C3 1.3923(16) . ?
C2 C3 1.3923(16) 2_656 ?
C19 C20 1.3878(18) . ?
C8 C9 1.3886(19) . ?
C8 C10 1.3910(19) 7_666 ?
C9 C10 1.3865(19) . ?
C4 C3 1.3854(19) . ?
C17 C18 1.3902(18) . ?
