μ-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)] μ-terephthalato-bis[diaqua(1,10-phenanthroline)cuprate(II)] dichloride dihydrate
Fan Chen; Xin-Hua Li; Hong-Ping Xiao; Mao-Lin Hu; Acta Crystallographica Section E 60 (2004) m708–m710; doi:10.1107/S1600536804010086

data_2203566
_publ_section_title
;
 \m-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)]
 \m-terephthalato-bis[diaqua(1,10-phenanthroline)cuprate(II)]
 dichloride dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_page_last               m710
_journal_paper_doi               10.1107/S1600536804010086
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
;
[Cu2 Cl2 (C8 H4 O4) (C12 H8 N2)2 (H2 O)2],
[Cu2 (C8 H4 O4) (C12 H8 N2)2 (H2 O)4] Cl2, 2H2 O
;
_chemical_formula_moiety
'C32 H28 Cu2 N4 O8 2+, C32 H24 Cl2 Cu2 N4 O6, 2H2 O, 2Cl -'
_chemical_formula_sum            'C64 H56 Cl4 Cu4 N8 O16'
_chemical_formula_weight         1589.13
_chemical_name_systematic
;
\m-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)]
\m-terephthalato-bis[diaqua(1,10-phenanthroline)cuprate(II)]
dichloride dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.4280(10)
_cell_angle_beta                 80.7180(10)
_cell_angle_gamma                79.3790(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5319(8)
_cell_length_b                   10.1713(9)
_cell_length_c                   16.4797(14)
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.36
_cell_volume                     1547.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11533
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0455P)^2^+2.9111P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                5088
_reflns_number_total             5573
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ci6362.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               2203566
_cod_database_fobs_code          2203566