Crystal structure of μ-aqua-bis(μ-2-nitrobenzoato-κ ^2^O:O')(bis(2-nitrobenzoato-κO)tetrakis(pyridine-κN)- dicopper(II), Cu~2~(H~2~O)(C~5~H~5~N)~4~(C~7~H~4~NO~4~)~4~
Cai, Wen-Xuan; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 217–218; doi:

data_8102124
_publ_section_title
;
Crystal structure of \m-aqua-bis(\m-2-nitrobenzoato-\k
^2^O:O')(bis(2-nitrobenzoato-\kO)tetrakis(pyridine-\kN)-
dicopper(II), Cu~2~(H~2~O)(C~5~H~5~N)~4~(C~7~H~4~NO~4~)~4~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_page_last               218
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C48 H38 Cu2 N8 O17'
_chemical_formula_structural     Cu2(H2O)(C5H5N)4(C7H4NO4)4
_chemical_formula_sum            'C48 H38 Cu2 N8 O17'
_chemical_formula_weight         1125.94
_chemical_name_systematic
; 
\m-aqua-(bis(\m-2-nitrobenzoato-\k^2^O:O')(bis(2-nitrobenzoato-
\kO)tetrakis[(pyridine-\kN)]dicopper(II)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.010(3)
_cell_length_b                   13.516(3)
_cell_length_c                   23.694(5)
_cell_measurement_reflns_used    16959
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     5052.1(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       omega
_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  0.1332
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23876
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1520
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5773
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0916
_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^)+(0.1495P)^2^+7.7544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                3950
_reflns_number_total             5773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2007.cff
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5051.9(17)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102124