A Tetracarboxylatobenzene-Bridged Binuclear Copper(II) Complex
Chen, W.; Tioh, N. H.; Zou, J.-Z.; Xu, Z.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 43–45; doi:10.1107/S0108270195010444

data_2004405
_publ_contact_author
;
 Wei Chen
 Department of Chemistry
 University of Malaya
 59100 Kuala Lumpur
 Malaysia
;
_publ_section_title
;
 A Tetracarboxylatobenzene-Bridged Binuclear Copper(II) Complex
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              43
_journal_page_last               45
_journal_paper_doi               10.1107/S0108270195010444
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety
{(C~10~H~2~O~8~)[Cu(H~2~O)(C~6~H~17~N~3~)]~2~},8H~2~O
_chemical_formula_sum            'C22 H56 Cu2 N6 O18'
_chemical_formula_weight         819.81
_chemical_name_common
;            bis[aqua-3,3'-iminobispropylamine)copper(II)]
                                  pyromellitate octahydrate
;
_chemical_name_systematic
;
 mu-(1,2,4,5-benzenetetracarboxylato)bis[aqua(1,7-diamino-4-aza-
 heptane)copper(II)] octahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                65.320(10)
_cell_angle_beta                 71.770(10)
_cell_angle_gamma                71.570(10)
_cell_formula_units_Z            1
_cell_length_a                   9.019(2)
_cell_length_b                   9.9860(10)
_cell_length_c                   11.599(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     880.5(3)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3251
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_hydrogen_treatment
'H atoms were located and refined at fixed U = 0.05'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0856
_refine_ls_wR_factor_obs         0.0836
_reflns_number_observed          2776
_reflns_number_total             3083
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1050.cif
_cod_data_source_block           zhou2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.3500P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.3500P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2004405