A thermally stable three-dimensional cobalt(II) coordination polymer based on the V-shaped ligand 4-(4-carboxyphenoxy)isophthalate
Li, Shao-Dong; Lu, Li-Ping; Zhu, Miao-Li; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618011567

data_2021208
_publ_section_title
;
 A thermally stable three-dimensional cobalt(II) coordination polymer
 based on the V-shaped ligand 4-(4-carboxyphenoxy)isophthalate
;
_journal_coeditor_code           KY3146
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618011567
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co3 (C15 H7 O7)2 (C12 H8 N2)2], 0.72H2 O'
_chemical_formula_moiety         'C54 H30 Co3 N4 O14, 0.72(H2 O1)'
_chemical_formula_sum            'C54 H31.42 Co3 N4 O14.71'
_chemical_formula_weight         1148.58
_chemical_name_systematic
;Poly[[bis[\m~6~-4-(4-carboxylatophenoxy)benzene-1,3-dicarboxylato-\k^6^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^3'^:<i>O</i>^4^:<i>O</i>^4'^]bis(1,10-phenanthroline-\k^2^<i>N</i>^,<i>N</i>')tricobalt(II)]
0.72-hydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_cell_angle_gamma                90
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_cell_length_c                   13.360(12)
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_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
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SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2000)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             2329
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.375
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4406
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0818P)^2^+21.9044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                3538
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.898
_shelx_hkl_checksum              42846
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_cod_database_fobs_code 2021208