Three novel Co(II)-based MOFs: Syntheses, structural diversity, and adsorption properties
Gao, Qian; Wei, Yaoyi; Wang, Lulu; Luo, Rong; WANG, JINMIAO; Xie, Chenze; Li, Jingjing; Li, Na; Bi, Shuangyu; Zhang, Xia; CrystEngComm  (2022) –; doi:10.1039/D2CE01085B

data_7245390
_publ_section_title
;
 Three novel Co(II)-based MOFs: Syntheses, structural diversity, and
 adsorption properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01085B
_journal_year                    2022
_chemical_formula_moiety         'C29 H21 Co N7 O8, 2(H2 O)'
_chemical_formula_sum            'C29 H25 Co N7 O10'
_chemical_formula_weight         690.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-08 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.145(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9911(13)
_cell_length_b                   15.8935(13)
_cell_length_c                   14.8351(12)
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.204
_cell_measurement_theta_min      2.280
_cell_volume                     2982.8(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27248
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.278
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1366 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.8829. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL 22019009zghy4_0m_a.res in P2(1)/c
CELL   12.9911   15.8935   14.8351     90.00    103.14     90.00
SPGR P21/c
Q101 0.975 0.064 0.607 !       5.32 eA-3
Q102 0.940 0.505 0.035 !       5.28 eA-3
C103 0.925 0.966 0.299 !       5.08 eA-3
Q104 0.350 0.505 0.214 !       1.09 eA-3
Q105 0.764 0.748 0.164 !       0.99 eA-3
Q106 0.954 0.591 0.878 !       0.88 eA-3
Q107 0.144 0.595 0.469 !       0.60 eA-3
Q108 0.018 0.967 0.514 !       0.58 eA-3
Q109 0.878 0.452 0.021 !       0.56 eA-3
Q110 0.075 0.551 0.836 !       0.55 eA-3
Q111 0.125 0.999 0.547 !       0.55 eA-3
;
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+4.2359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4480
_reflns_number_total             6001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01085b2.cif
_cod_data_source_block           22019009zghy4_0m_sq
_cod_database_code               7245390
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'