3D semiconducting Co‒MOFs based on 5-(hydroxymethyl)isophthalic acid and imidazole derivatives: syntheses and crystal structures
Xu, Zhong-Xuan; Ou, Chun-Yan; Zhang, Chun-Xue; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620004970

data_2022084
_publ_section_title
;
 3D semiconducting Co--MOFs based on 5-(hydroxymethyl)isophthalic acid and
 imidazole derivatives: syntheses and crystal structures
;
_journal_coeditor_code           ZO3003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620004970
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co (C9 H6 O5) (C14 H14 N4)]'
_chemical_formula_moiety         '0.25(C92 H80 Co4 N16 O20)'
_chemical_formula_sum            'C23 H20 Co N4 O5'
_chemical_formula_weight         491.36
_chemical_name_systematic
Poly[[\m~2~-1,4-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^][\m~2~-5-(hydroxymethyl)isophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^]cobalt(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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;
CrysAlis PRO (Rigaku OD, 2015)
;
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CrysAlis PRO (Rigaku OD, 2015)
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CrysAlis PRO (Rigaku OD, 2015)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2017 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT2014 (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3198
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_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0577P)^2^+1.7017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                2615
_reflns_number_total             3198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3003sup1.cif
_cod_data_source_block           1
_cod_database_code               2022084
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.893
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_shelx_res_checksum              88024
_cod_database_fobs_code 2022084