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_7243437
_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         'C50 H30 Co3 N8 O15, 2(H2 O)'
_chemical_formula_sum            'C50 H34 Co3 N8 O17'
_chemical_formula_weight         1195.64
_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   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.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                76.537(2)
_cell_angle_beta                 89.864(3)
_cell_angle_gamma                89.195(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0359(6)
_cell_length_b                   14.6155(10)
_cell_length_c                   19.1561(14)
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.47
_cell_volume                     2732.3(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.976
_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  0.0806
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27151
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1527 before and 0.0780 after correction. The Ratio of minimum to maximum transmission is 0.7035. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       needle
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
TITL 22019009zghy1_0m_a.res in P-1
CELL   10.0359   14.6155   19.1561     76.54     89.86     89.19
SPGR P-1
C101 0.764 0.155 0.262 !       3.04 eA-3
C102 0.465 0.087 0.185 !       2.98 eA-3
C103 0.597 0.011 0.052 !       2.74 eA-3
C104 0.156 0.032 0.105 !       2.63 eA-3
C105 0.809 0.140 0.316 !       2.57 eA-3
C106 0.880 0.107 0.157 !       2.17 eA-3
C107 0.539 0.084 0.138 !       2.12 eA-3
C108 0.833 0.133 0.215 !       2.04 eA-3
C109 0.356 0.065 0.153 !       2.01 eA-3
C110 0.713 0.125 0.209 !       1.84 eA-3
C111 0.670 0.140 0.198 !       1.68 eA-3
C112 0.905 0.053 0.078 !       1.64 eA-3
C113 0.388 1.000 0.146 !       1.64 eA-3
C114 1.001 0.066 0.092 !       1.61 eA-3
C115 1.000 1.000 0.000 !       1.32 eA-3
C116 0.444 0.962 0.034 !       1.19 eA-3
C117 0.057 1.003 0.086 !       1.14 eA-3
C118 0.962 0.028 0.144 !       1.10 eA-3
C119 0.092 0.043 0.030 !       1.03 eA-3
C120 0.937 0.999 0.052 !       1.03 eA-3
Q121 0.993 0.471 0.172 !       1.00 eA-3
C122 0.760 0.071 0.237 !       0.98 eA-3
Q123 0.190 0.929 0.158 !       0.95 eA-3
C124 0.146 0.055 0.049 !       0.94 eA-3
Q125 0.288 0.558 0.278 !       0.92 eA-3
Q126 1.008 0.062-0.002 !       0.91 eA-3
C127 0.505 0.013 0.109 !       0.91 eA-3
C128 0.714 0.080 0.189 !       0.90 eA-3
Q129 0.880 0.043 0.240 !       0.90 eA-3
C130 0.711 0.080 0.106 !       0.90 eA-3
C131 0.194 0.028 0.018 !       0.89 eA-3
C132 0.772 0.037 0.121 !       0.89 eA-3
Q133 1.001 0.126 0.000 !       0.87 eA-3
Q134 0.290 0.924 0.032 !       0.87 eA-3
Q135 0.553 0.967 0.077 !       0.86 eA-3
Q136 0.156 0.839 0.309 !       0.85 eA-3
Q137 0.153 0.205-0.002 !       0.85 eA-3
Q138 0.972 0.146 0.278 !       0.84 eA-3
Q139 0.244 0.922 0.373 !       0.84 eA-3
C140 0.652 0.054 0.158 !       0.83 eA-3
C141 0.403 1.001 0.083 !       0.83 eA-3
Q142 0.626 0.452 0.190 !       0.82 eA-3
Q143 0.370 0.967 0.235 !       0.82 eA-3
C144 0.160 0.116 0.118 !       0.82 eA-3
Q145 0.741 0.234 0.275 !       0.82 eA-3
Q146 0.069 0.547 0.267 !       0.82 eA-3
C147 0.810 1.003 0.050 !       0.81 eA-3
Q148 0.179 0.101 0.000 !       0.81 eA-3
Q149 0.798 0.056 0.317 !       0.80 eA-3
C150 0.837 0.046 0.162 !       0.79 eA-3
Q151 0.498 0.191 0.140 !       0.79 eA-3
Q152 0.497 0.127 0.108 !       0.78 eA-3
C153 0.993 0.173 0.171 !       0.78 eA-3
C154 0.820 0.099 0.100 !       0.78 eA-3
Q155 0.911 0.205 0.183 !       0.77 eA-3
Q156 0.598 0.158 0.043 !       0.77 eA-3
Q157 0.468 0.970 0.220 !       0.77 eA-3
Q158 0.552 1.006 0.156 !       0.77 eA-3
Q159 0.686 0.953 0.070 !       0.77 eA-3
Q160 0.912 0.017 0.191 !       0.76 eA-3
Q161 0.469 0.958 0.125 !       0.76 eA-3
C162 0.256 0.115 0.138 !       0.76 eA-3
Q163 0.663 0.201 0.248 !       0.76 eA-3
Q164 0.589 0.220 0.182 !       0.76 eA-3
C165 0.275 1.002 0.030 !       0.76 eA-3
Q166 0.808 0.300 0.266 !       0.76 eA-3
Q167 0.132 0.092 0.169 !       0.75 eA-3
C168 0.776 0.195 0.201 !       0.75 eA-3
Q169 0.304 0.257 0.404 !       0.75 eA-3
Q170 0.970 0.949 0.098 !       0.74 eA-3
Q171 0.037 0.947 0.456 !       0.74 eA-3
Q172 0.626 0.657 0.409 !       0.74 eA-3
Q173 0.541 0.115 0.095 !       0.74 eA-3
C174 0.759 0.108 0.161 !       0.74 eA-3
C175 0.618 0.102 0.111 !       0.73 eA-3
Q176 0.530 0.452 0.261 !       0.73 eA-3
Q177 0.753 0.120 0.058 !       0.73 eA-3
Q178 0.498 0.892 0.031 !       0.73 eA-3
Q179 0.128 0.938 0.042 !       0.73 eA-3
Q180 0.159 0.912 0.281 !       0.73 eA-3
Q181 0.906 0.640 0.236 !       0.72 eA-3
C182 0.665 0.060 0.287 !       0.72 eA-3
Q183 0.288 0.984 0.237 !       0.72 eA-3
Q184 0.784 0.129 0.376 !       0.72 eA-3
C185 0.910 0.228 0.251 !       0.72 eA-3
C186 0.861 0.236 0.300 !       0.72 eA-3
C187 0.323 0.038 0.082 !       0.72 eA-3
Q188 0.594 0.452 0.125 !       0.71 eA-3
Q189 0.820 0.508 0.216 !       0.70 eA-3
Q190 0.437 0.435 0.142 !       0.70 eA-3
C191 0.442 0.940 0.075 !       0.70 eA-3
Q192 0.765 0.090 0.371 !       0.70 eA-3
Q193 0.311 0.152 0.156 !       0.69 eA-3
Q194 0.741 0.480 0.298 !       0.69 eA-3
Q195 0.986 0.991 0.467 !       0.69 eA-3
Q196 0.531 0.375 0.220 !       0.69 eA-3
Q197 0.059 0.187 0.191 !       0.68 eA-3
Q198 0.128 0.880 0.108 !       0.68 eA-3
C199 0.796 0.157 0.108 !       0.68 eA-3
;
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0640
_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/[\s^2^(Fo^2^)+(0.0687P)^2^+3.9521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7406
_reflns_number_total             10937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00783a2.cif
_cod_data_source_block           22019009zghy1_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7243435--7243437.cif.'
_cod_database_code               7243437
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H16A-H17B
 2.2 with sigma of 0.02
3.a Free rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C40(H40), C42(H42), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'