A dinuclear copper complex: bis(μ-4-aminobenzoato)bis[aqua(1,10-phenanthroline)copper(II)] dichloride bis(4-aminobenzoic acid) dihydrate
Huang, Miao-Ling; Xie, Qing-Fan; Xian, Jing-Chun; Chen, Yan-Min; Zhou, Zi-Qiao; Acta Crystallographica Section E 64 (2008) m1086–; doi:10.1107/S1600536808023647

data_2219132
_publ_section_title
;
 A dinuclear copper complex:
 bis(\m-4-aminobenzoato)bis[aqua(1,10-phenanthroline)copper(II)]
 dichloride bis(4-aminobenzoic acid) dihydrate
;
_journal_coeditor_code           PV2085
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1086
_journal_paper_doi               10.1107/S1600536808023647
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu2 (C7 H6 N O2)2 (C12 H8 N2)2 (H2 O)2], 2C7 H7 N O2, 2H2 O'
_chemical_formula_moiety
'C38 H32 Cu2 N6 O6 2+,, 2(Cl -) 2(C7 H6 N O2), 2(H2 O)'
_chemical_formula_sum            'C52 H48 Cl2 Cu2 N8 O12'
_chemical_formula_weight         1174.96
_chemical_name_systematic
;
bis(\m-4-aminobenzoato)bis[aqua(1,10-phenanthroline)copper(II)] dichloride
bis(4-aminobenzoic acid) dihydrate
;
_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                 110.3070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.748(2)
_cell_length_b                   10.0988(8)
_cell_length_c                   20.9156(17)
_cell_measurement_reflns_used    5516
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.29
_cell_volume                     5100.5(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f & \w scans'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18514
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7079
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+4.1583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3886
_reflns_number_total             4744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2085.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2219132
_cod_database_fobs_code          2219132