The layered structure of poly[[hexaaqua(μ~4~-benzene-1,2,4,5-tetracarboxylato)dicopper(II)] tetrahydrate]
Cancino, Patricio; Spodine, Evgenia; Paredes-García, Verónica; Venegas-Yazigi, Diego; Vega, Andrés; Acta Crystallographica Section C 69 (2013) 1344–1347; doi:10.1107/S0108270113026620

data_2019260
_publ_section_title
;
 The layered structure of
 poly[[hexaaqua(\m~4~-benzene-1,2,4,5-tetracarboxylato)dicopper(II)]
 tetrahydrate]
;
_journal_coeditor_code           YF3042
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1344
_journal_page_last               1347
_journal_paper_doi               10.1107/S0108270113026620
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C10 H2 O8) (H2 O)6] , 4H2 O'
_chemical_formula_moiety         'C10 H14 Cu2 O14, 4(H2 O1)'
_chemical_formula_sum            'C10 H22 Cu2 O18'
_chemical_formula_weight         278.68
_chemical_name_systematic
;
Poly[[hexaaqua(\m~4~-benzene-1,2,4,5-tetracarboxylato)dicopper(II)]
tetrahydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.4050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1571(3)
_cell_length_b                   18.1138(4)
_cell_length_c                   9.6370(4)
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.096
_cell_measurement_theta_min      3.219
_cell_volume                     1947.56(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4973
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.4932
_exptl_absorpt_correction_T_min  0.2810
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_platon_squeeze_details
;
;
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0333P)^2^+2.2354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                1773
_reflns_number_total             1911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019260