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_7049427
_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 Co2 N5 O8.5, C2 H8 N, H2 O'
_chemical_formula_sum            'C20 H21 Co2 N6 O9.5'
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_space_group_crystal_system      monoclinic
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_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
;
2019-03-04 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    5953
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.42
_cell_volume                     2362.5(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.1082
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_exptl_absorpt_correction_type   multi-scan
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; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.48(8)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+76.3045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3095
_reflns_Friedel_coverage         0.994
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_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5918
_reflns_number_total             8198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00115h2.cif
_cod_data_source_block           MAC-6'-Co2
_cod_depositor_comments
'Adding full bibliography for 7049426--7049429.cif.'
_cod_original_formula_sum        'C20 H21 Co2 N6 O9.50'
_cod_database_code               7049427
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              68401