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_2021689
_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
'[Cu4 (C9 H3 O6)2 (O H)2 (C12 H12 N6)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C42 H36 Cu4 N12 O16, H2 O'
_chemical_formula_sum            'C42 H38 Cu4 N12 O17'
_chemical_formula_weight         1237.00
_chemical_name_systematic
;Poly[[diaquabis(\m~3~-benzene-1,3,5-tricarboxylato-\k^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)bis{\m~3~-1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene-\k^3^<i>N</i>:<i>N</i>':<i>N</i>''}tetra-\m~3~-hydroxido-tetracopper(II)]
monohydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
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;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
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;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223.15
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Agilent Gemini Atlas'
_diffrn_measurement_method       MoK\a
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.281
_diffrn_reflns_theta_min         2.963
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_exptl_absorpt_correction_T_max  0.8265
_exptl_absorpt_correction_T_min  0.4723
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6238
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+1.6446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                4660
_reflns_number_total             6238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3169sup1.cif
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_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.840
_shelx_hkl_checksum              95543
_shelx_res_checksum              79910