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_7245391
_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         'C27 H19 Co2 N5 O8'
_chemical_formula_sum            'C27 H19 Co2 N5 O8'
_chemical_formula_weight         659.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4068(7)
_cell_length_b                   30.3931(11)
_cell_length_c                   14.7301(5)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.02
_cell_volume                     9305.7(6)
_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 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31388
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.236
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0584 before and 0.0477 after correction. The Ratio of minimum to maximum transmission is 0.9043. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
TITL 22019009zghy6_0m_a.res in C2/m
CELL   21.4068   30.3931   14.7301     90.00    103.83     90.00
SPGR C2/m
C101 0.970 0.498 0.328 !       6.85 eA-3
C102 0.188 0.147 0.354 !       5.87 eA-3
C103 0.133 0.351 0.019 !       4.34 eA-3
C104 0.546 0.499 0.047 !       3.98 eA-3
C105 0.968 0.098 0.205 !       3.46 eA-3
C106 0.310 0.118 0.471 !       3.07 eA-3
C107 0.471 0.191-0.002 !       2.55 eA-3
C108 0.018 0.111 0.172 !       2.54 eA-3
C109 0.373 0.148 0.913 !       2.51 eA-3
C110 0.932 0.127 0.247 !       2.35 eA-3
C111 0.548 0.155 0.060 !       2.34 eA-3
C112 0.617 0.118 0.387 !       2.20 eA-3
C113 0.855 0.337 0.925 !       2.07 eA-3
Q114 0.290 0.286 0.043 !       2.07 eA-3
C115 0.819 0.497 0.781 !       2.05 eA-3
Q116 0.820 0.350 0.218 !       2.05 eA-3
Q117 0.830 0.214 0.039 !       2.05 eA-3
C118 0.501 0.382 0.740 !       1.98 eA-3
C119 0.061 0.055 0.816 !       1.94 eA-3
C120 0.568 0.111 0.416 !       1.91 eA-3
C121 0.014 0.359 0.120 !       1.88 eA-3
C122 0.906 0.498 0.687 !       1.87 eA-3
C123 0.093 0.109 0.393 !       1.87 eA-3
C124 0.288 0.428 0.320 !       1.86 eA-3
C125 0.530 0.116 0.189 !       1.86 eA-3
C126 0.177 0.382 0.445 !       1.84 eA-3
C127 0.791 0.064 0.269 !       1.81 eA-3
C128 0.446 0.021 0.796 !       1.74 eA-3
C129 0.108 0.371 0.252 !       1.74 eA-3
C130 0.100 0.379 0.143 !       1.72 eA-3
C131 0.500 0.500 0.500 !       1.69 eA-3
C132 0.170 0.504 0.437 !       1.63 eA-3
C133 0.899 0.042 0.207 !       1.62 eA-3
C134 0.868 0.502 0.484 !       1.45 eA-3
C135 0.125 0.095 0.470 !       1.44 eA-3
C136 0.265 0.501 0.219 !       1.44 eA-3
Q137 0.280 0.217 0.200 !       1.42 eA-3
C138 0.242 0.496 0.484 !       1.42 eA-3
Q139 0.252 0.158 0.760 !       1.31 eA-3
C140 0.672 0.452 0.546 !       1.25 eA-3
Q141 0.319 0.213 0.172 !       1.24 eA-3
C142 0.757 0.394 0.464 !       1.22 eA-3
C143 0.647 0.064 0.487 !       1.21 eA-3
C144 0.451 0.474 0.135 !       1.18 eA-3
C145 0.147 0.497 0.359 !       1.17 eA-3
C146 0.517 0.445 0.119 !       1.15 eA-3
C147 0.572 0.083 0.114 !       1.15 eA-3
C148 0.095 0.335 0.035 !       1.14 eA-3
Q149 0.585 0.229 0.454 !       1.09 eA-3
C150 1.000 0.391 0.002 !       1.09 eA-3
Q151 0.875 0.202 0.488 !       1.09 eA-3
C152 0.579 0.176-0.002 !       1.06 eA-3
C153 0.955 0.117 0.634 !       0.96 eA-3
Q154 0.347 0.500 0.000 !       0.95 eA-3
C155 0.670 0.118 0.351 !       0.92 eA-3
Q156 0.200 0.149 0.772 !       0.91 eA-3
C157 0.444 0.505 0.406 !       0.90 eA-3
Q158 0.602 0.500 0.266 !       0.87 eA-3
C159 0.457 0.498 0.094 !       0.87 eA-3
Q160 0.689 0.499 0.313 !       0.86 eA-3
Q161 0.624 0.504 0.328 !       0.84 eA-3
C162 0.562 0.385 0.276 !       0.82 eA-3
C163 0.585 0.069 0.489 !       0.80 eA-3
Q164 0.352 0.188 0.399 !       0.79 eA-3
Q165 0.678 0.247 0.347 !       0.77 eA-3
C166 0.173 0.130 0.414 !       0.76 eA-3
C167 0.884 0.082 0.455 !       0.76 eA-3
Q168 0.903 0.496 0.016 !       0.76 eA-3
Q169 0.904 0.440 0.284 !       0.76 eA-3
C170 0.986 0.031 0.432 !       0.75 eA-3
C171 0.984 0.048 0.149 !       0.75 eA-3
C172 0.548 0.498 0.656 !       0.74 eA-3
C173 0.147 0.109 0.419 !       0.74 eA-3
Q174 0.376 0.207 0.566 !       0.74 eA-3
Q175 0.701 0.282 0.113 !       0.72 eA-3
C176 0.064 0.497 0.344 !       0.71 eA-3
C177 0.385 0.499 0.391 !       0.71 eA-3
C178 0.158 0.380 0.107 !       0.71 eA-3
Q179 0.354 0.311 0.412 !       0.69 eA-3
Q180 0.680 0.354 0.431 !       0.69 eA-3
Q181 0.663 0.694 0.911 !       0.67 eA-3
Q182 0.163 0.194 0.911 !       0.67 eA-3
C183 0.118 0.014 0.647 !       0.67 eA-3
C184 0.053 0.458 0.496 !       0.67 eA-3
Q185 0.514 0.242 0.210 !       0.66 eA-3
Q186 0.733 0.373 0.219 !       0.65 eA-3
Q187 0.239 0.379 0.038 !       0.65 eA-3
Q188 0.922 0.353 0.437 !       0.64 eA-3
Q189 0.322 0.071 0.034 !       0.64 eA-3
Q190 0.696 0.281 0.848 !       0.64 eA-3
C191 0.500 0.297 0.502 !       0.64 eA-3
Q192 0.297 0.189 0.020 !       0.63 eA-3
Q193 0.751 0.266 0.982 !       0.63 eA-3
Q194 0.422 0.260 0.113 !       0.62 eA-3
Q195 0.241 0.277 0.896 !       0.62 eA-3
Q196 0.916 0.221 0.245 !       0.61 eA-3
Q197 0.187 0.244 0.904 !       0.61 eA-3
Q198 0.687 0.744 0.904 !       0.61 eA-3
C199 0.508 0.349 0.316 !       0.60 eA-3
;
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0810P)^2^+12.1462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6818
_reflns_number_total             9498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01085b2.cif
_cod_data_source_block           22019009zghy6_0m_sq
_cod_database_code               7245391
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8
 0.87 with sigma of 0.02
3. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8A), C10(H10), C12(H12), C13(H13), C15(H15), C17(H17),
 C18(H18), C20(H20), C23(H23), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'