Combining unsaturated metal sites and narrow pores within a Co(ii)-based MOF towards CO<sub>2</sub> separation and transformation.
Zhang, Xiuling; Zhang, Ran-Hui; Hu, Hui; Geng, Longlong; Zhang, Yong-Zheng; Gao, Jun; Zhang, Da-Shuai; Jin, Yao-Qiang; Sheng, Jianmin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2058–2062; doi:10.1039/c9dt04736k

data_7703326
_publ_section_title
;
 Combining unsaturated metal sites and narrow pores within a Co(ii)-based
 MOF towards CO<sub>2</sub> separation and transformation.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2058
_journal_page_last               2062
_journal_paper_doi               10.1039/c9dt04736k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C62 H47 Co3 N5 O14'
_chemical_formula_sum            'C62 H47 Co3 N5 O14'
_chemical_formula_weight         1262.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5845(14)
_cell_length_b                   22.502(2)
_cell_length_c                   23.913(2)
_cell_measurement_reflns_used    7671
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.28
_cell_volume                     7804.4(12)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.566
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         17892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0881P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10995
_reflns_number_total             17892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04736k2.cif
_cod_data_source_block           RH-1
_cod_depositor_comments          'Adding full bibliography for 7703326.cif.'
_cod_original_cell_volume        7804.6(13)
_cod_database_code               7703326
_shelx_shelxl_version_number     2018/3
_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, All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C45(H45), C6(H6), C16(H16), C18(H18), C5(H5), C34(H34), C30(H30),
 C15(H15), C36(H36), C13(H13), C33(H33), C46(H46), C29(H29), C8(H8), C12(H12),
 C40(H40), C37(H37), C3(H3), C41(H41), C9(H9), C4(H4), C51(H51), C52(H52),
 C42(H42), C43(H43), C53(H53), C23(H23), C57(H57), C24(H24), C27(H27), C56(H56),
  C48(H48), C55(H55), C26(H26), C49(H49)
2.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_olex2_submission_special_instructions 'No special instructions were received'