Cobalt substitution in a flexible metal-organic framework: modulating a soft paddle-wheel unit for tunable gate-opening adsorption.
Zhu, Jiaxing; Chen, Junye; Qiu, Tianze; Deng, Mingli; Zheng, Qingshu; Chen, Zhenxia; Ling, Yun; Zhou, Yaming; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7100–7104; doi:10.1039/c9dt00115h

data_7049428
_publ_section_title
;
 Cobalt substitution in a flexible metal-organic framework: modulating a
 soft paddle-wheel unit for tunable gate-opening adsorption.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7100
_journal_page_last               7104
_journal_paper_doi               10.1039/c9dt00115h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H11 Co N5 O8.5 Zn, C2 H8 N, H2 O'
_chemical_formula_sum            'C20 H21 Co N6 O9.5 Zn'
_chemical_formula_weight         621.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-02 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1101(13)
_cell_length_b                   21.350(3)
_cell_length_c                   14.109(2)
_cell_measurement_reflns_used    6412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_cell_volume                     2359.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13566
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         0.954
_diffrn_source                   'fine focus fiber'
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     725
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0695P)^2^+8.3523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6071
_reflns_number_total             6543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00115h2.cif
_cod_data_source_block           MAC-6'-Zn1Co1
_cod_depositor_comments
'Adding full bibliography for 7049426--7049429.cif.'
_cod_original_formula_sum        'C20 H21 Co N6 O9.50 Zn'
_cod_database_code               7049428
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.842
_shelx_res_checksum              74277