Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene and benzene-1,3,5-tricarboxylate ligands
Zhang, Ya-Qian; Blatov, Vladislav A.; Lv, Xiu-Xiu; Tang, Ding-Yi; Qian, Lin-Lu; Li, Ke; Li, Bao-Long; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S205322961900826X

data_2021688
_publ_section_title
;
 Construction of (3,8)-connected three-dimensional cobalt(II) and
 copper(II) coordination polymers with
 1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene and
 benzene-1,3,5-tricarboxylate ligands
;
_journal_coeditor_code           KY3169
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961900826X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co2 (C9 H3 O6) (O H) (C12 H12 N6)]'
_chemical_formula_moiety         'C21 H16 Co2 N6 O7'
_chemical_formula_sum            'C21 H16 Co2 N6 O7'
_chemical_formula_weight         582.26
_chemical_name_systematic
Poly[(\m~5~-benzene-1,3,5-tricarboxylato-\k^6^O^1^:O^1^':O^3^:O^3^:O^5^,O^5^'){\m~3~-1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene-\k^3^<i>N</i>:<i>N</i>':<i>N</i>''}di-\m~3~-hydroxido-dicobalt(II)]
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.499(4)
_cell_angle_gamma                90
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_cell_length_b                   17.1537(9)
_cell_length_c                   11.7342(5)
_cell_measurement_reflns_used    3893
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.5430
_cell_measurement_theta_min      3.5720
_cell_volume                     2215.97(19)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Agilent Gemini Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14040
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.078
_diffrn_reflns_theta_min         2.947
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0382P)^2^+0.4665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4583
_reflns_number_total             6166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3169sup1.cif
_cod_data_source_block           1
_cod_database_code               2021688
_shelx_estimated_absorpt_t_min   0.510
_shelx_estimated_absorpt_t_max   0.746
_shelx_hkl_checksum              57033
_shelx_res_checksum              13318