Tetrakis(μ~2~-2-methyl-3,5-dinitrobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[aquacopper(II)] tetrahydrate
Danish, Muhammad; Ghafoor, Sabiha; Tahir, M. Nawaz; Ahmad, Nazir; Nisa, Mehwish; Acta Crystallographica Section E 67 (2011) m168–m169; doi:10.1107/S1600536811000547

data_2229053
_publ_section_title
;
 Tetrakis(\m~2~-2-methyl-3,5-dinitrobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1'^)bis[aquacopper(II)]
 tetrahydrate
;
_journal_coeditor_code           GK2339
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m168
_journal_page_last               m169
_journal_paper_doi               10.1107/S1600536811000547
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C8 H5 N2 O6)4 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C32 H24 Cu2 N8 O26, 4(H2 O)'
_chemical_formula_sum            'C32 H32 Cu2 N8 O30'
_chemical_formula_weight         1135.76
_chemical_name_systematic
;
Tetrakis(\m~2~-2-methyl-3,5-dinitrobenzoato-
\k^2^<i>O</i>^1^:<i>O</i>^1'^)bis[aquacopper(II)] tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 104.4430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9757(3)
_cell_length_b                   22.5582(8)
_cell_length_c                   11.2698(3)
_cell_measurement_reflns_used    4344
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.07
_cell_volume                     2209.74(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.50
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21133
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.283
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0398P)^2^+0.8547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                4344
_reflns_number_total             5449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2339.cif
_cod_data_source_block           I
_cod_original_cell_volume        2209.75(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229053
_cod_database_fobs_code          2229053