Poly[[hexaaquasesqui(μ-benzene-1,2,4,5-tetracarboxylato)dicopper(II)disodium] monohydrate]
Camara, Magatte; Keita, Mohamed Fadel; Cisse, Cherif Cheikh Samsidine; Daiguebonne, Carole; Guillou, Olivier; Acta Crystallographica Section E Structure Reports Online 70 (2014) m284–; doi:10.1107/S1600536814014755

data_2239725
_publ_section_title
;
 Poly[[hexaaquasesqui(\m-benzene-1,2,4,5-tetracarboxylato)dicopper(II)disodium]
 monohydrate]
;
_journal_coeditor_code           PK2525
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              m284
_journal_paper_doi               10.1107/S1600536814014755
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 Na2 (C10 H2 O8)1.5 (H2 O1)6], H2 O1'
_chemical_formula_sum            'C15 H17 Cu2 Na2 O19'
_chemical_formula_weight         674.34
_chemical_name_systematic
'Poly[[hexaaquasesqui(\m-benzene-1,2,4,5-tetracarboxylato)dicopper(II)disodium] monohydrate]'
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.0550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.08440(10)
_cell_length_b                   16.9103(3)
_cell_length_c                   15.6815(3)
_cell_measurement_reflns_used    31092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.91
_cell_volume                     2122.66(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34613
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         34.751
_diffrn_reflns_theta_min         3.505
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       cobblestone
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                4356
_reflns_number_total             8438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2525sup1.cf
_cod_data_source_block           I
_cod_database_code               2239725
_cod_database_fobs_code          2239725
_shelx_hkl_checksum              31982
_shelx_res_checksum              69400
_shelxl_version_number           2.014