A three-dimensional mixed-valence Cu^II^/Cu^I^ coordination polymer constructed from biphenyl-3,4',5-tricarboxylate and 1,4-bis(1<i>H</i>-imidazol-1-yl)benzene ligands
Liu, Ya-Hui; Lu, Li-Ping; Zhu, Miao-Li; Su, Feng; Acta Crystallographica Section C 72 (2016) 358–362; doi:10.1107/S2053229616004824

data_2020452
_publ_section_title
;
 A three-dimensional mixed-valence Cu^II^/Cu^I^ coordination polymer
 constructed from biphenyl-3,4',5-tricarboxylate and
 1,4-bis(1<i>H</i>-imidazol-1-yl)benzene ligands
;
_journal_coeditor_code           WQ3109
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              358
_journal_page_last               362
_journal_paper_doi               10.1107/S2053229616004824
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu4 (C15 H7 O6)2 (C12 H10 N4)3 (H2 O)2]'
_chemical_formula_moiety         'C66 H48 Cu4 N12 O14'
_chemical_formula_sum            'C66 H48 Cu4 N12 O14'
_chemical_formula_weight         1487.32
_chemical_name_systematic
Poly[diaquabis(\m~4~-biphenyl-3,4',5-tricarboxylato-\k^4^<i>O</i>^3^:<i>O</i>^3'^:<i>O</i>^5^:<i>O</i>^4'^)tris[\m~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]dicopper(II)dicopper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.898(2)
_cell_length_b                   28.663(6)
_cell_length_c                   8.343(2)
_cell_measurement_reflns_used    61085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     2819.1(10)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       mar165
_computing_data_reduction
;
HKL2000 (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015) and
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MARCCD 165'
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'synchrotron, 3W1A at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7200
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15528
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.6494
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+3.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                7418
_reflns_number_total             8578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3109sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020452.cif.'
_cod_database_code               2020452
_cod_database_fobs_code          2020452