A series of novel Co(ii)-based MOFs: syntheses, structural diversity, and various properties
Wei, Yaoyi; Zhu, Bin; Wang, Jinmiao; Wang, Lulu; Wu, Ruixue; Liu, Wenbo; Ma, Bingxiang; Yang, Dong; Fan, Yuhua; Zhang, Xia; CrystEngComm 23 (2021) 6376–6387; doi:10.1039/D1CE00783A

data_7243436
_publ_section_title
;
 A series of novel Co(ii)-based MOFs: syntheses, structural diversity, and
 various properties
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6376
_journal_page_last               6387
_journal_paper_doi               10.1039/D1CE00783A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H14 Co N3 O5'
_chemical_formula_sum            'C22 H14 Co N3 O5'
_chemical_formula_weight         459.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-08 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                68.346(3)
_cell_angle_beta                 83.463(3)
_cell_angle_gamma                76.625(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4348(14)
_cell_length_b                   9.9705(16)
_cell_length_c                   11.5494(18)
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.463
_cell_measurement_theta_min      2.220
_cell_volume                     981.9(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8151
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.512
_diffrn_reflns_theta_min         1.898
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0663 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.8063. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.2357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3315
_reflns_number_total             3997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00783a2.cif
_cod_data_source_block           mo_20181125-1-1_0m
_cod_depositor_comments
'Adding full bibliography for 7243435--7243437.cif.'
_cod_database_code               7243436
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.784
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C15(H15), C19(H19), C22(H22), C1(H1), C20(H20), C3(H3),
 C9(H9), C21(H21), C2(H2), C8(H8), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'