μ-Oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^:κ^2^<i>O</i>^1'^,<i>O</i>^2'^-bis[(3,5-dicarboxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]
Chao Qin; Acta Crystallographica Section E 63 (2007) m1006–m1007; doi:10.1107/S1600536807009828

data_2213059
_publ_section_title
\m-Oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^:\k^2^<i>O</i>^1'^,<i>O</i>^2'^-bis[(3,5-dicarboxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
_journal_coeditor_code           XU2200
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1006
_journal_page_last               m1007
_journal_paper_doi               10.1107/S1600536807009828
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C9 H5 O6)2 (C2 O4) (C12 H8 N2)2]'
_chemical_formula_moiety         'C44 H26 Cu2 N4 O16'
_chemical_formula_sum            'C44 H26 Cu2 N4 O16'
_chemical_formula_weight         993.77
_chemical_name_systematic
;
\m-Oxalato-\k^2^O^1^,O^2^:\k^2^O^1'^,O^2'^-bis[(3,5-dicarboxybenzoato-
\k^2^O^1^,O^1'^)(1,10-phenanthroline-\k^2^N,N')copper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.72(3)
_cell_angle_beta                 86.43(3)
_cell_angle_gamma                68.46(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3514(17)
_cell_length_b                   9.0308(18)
_cell_length_c                   13.794(3)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     964.3(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker 1998)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.070
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9501
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.052
_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^)+(0.0636P)^2^+0.3063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                3096
_reflns_number_total             4349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2200.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2213059
_cod_database_fobs_code          2213059