A two-dimensional mixed-valence Cu^II^/Cu^I^ coordination polymer constructed from 2-(pyridin-3-yl)-1<i>H</i>-imidazole-4,5-dicarboxylate
Zhang, Li-Yang; Lu, Li-Ping; Feng, Si-Si; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S205322961601161X

data_2020563
_publ_section_title
;
 A two-dimensional mixed-valence Cu^II^/Cu^I^ coordination polymer
 constructed from 2-(pyridin-3-yl)-1<i>H</i>-imidazole-4,5-dicarboxylate
;
_journal_coeditor_code           EG3205
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961601161X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu3 (C10 H5 N3 O4)2 (H2 O)]'
_chemical_formula_moiety         'C20 H12 Cu3 N6 O9'
_chemical_formula_sum            'C20 H12 Cu3 N6 O9'
_chemical_formula_weight         670.98
_chemical_name_systematic
Poly[aquabis[\m~3~-5-carboxy-2-(pyridin-3-yl)-1<i>H</i>-imidazole-4-carboxylato-\k^5^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^3^,<i>O</i>^4^:<i>N</i>^2^]copper(II)dicopper(I)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.095(5)
_cell_length_b                   6.8430(14)
_cell_length_c                   26.222(5)
_cell_measurement_reflns_used    23113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.52
_cell_volume                     4144.1(15)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  mar165
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7200
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21854
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         30.965
_diffrn_reflns_theta_min         3.109
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.237
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+2.5986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                5684
_reflns_number_total             6232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3205sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4144.1(14)
_cod_database_code               2020563
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              4589
_shelx_res_checksum              92892
_cod_database_fobs_code 2020563