Tuning of thermal expansion properties of a mixed-ligand MOF by ligand variation
Sethi, Tapaswini; Bhattacharya, Debarati; Das, Dinabandhu; CrystEngComm 25 (2023) 3356–3360; doi:10.1039/D3CE00334E

data_7246801
_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_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23
_space_group_crystal_system      monoclinic
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_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.
;
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_cell_measurement_reflns_used    9980
_cell_measurement_temperature    396(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
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_diffrn_ambient_temperature      400(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_source                   microfocus
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_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
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_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0517
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+2.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1773
_reflns_number_total             3499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00334e2.cif
_cod_data_source_block           400K
_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        3403.0(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246801
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              68998
_shelx_hkl_checksum              73745