Diaquatetrakis(2,3,5-triiodobenzoato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu{–</i>Cu}) bis(methanol-κ<i>O</i>)tetrakis(2,3,5-triiodobenzoato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu{–</i>Cu}) methanol disolvate
Chen, Peng-Gang; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2617–m2617; doi:10.1107/S1600536807046430

data_2215391
_publ_section_title
;Diaquatetrakis(2,3,5-triiodobenzoato-\k^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu{--</i>Cu})
 bis(methanol-\k<i>O</i>)tetrakis(2,3,5-triiodobenzoato-\k^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu{--</i>Cu})
 methanol disolvate
;
_journal_coeditor_code           BT2517
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2617
_journal_page_last               m2617
_journal_paper_doi               10.1107/S1600536807046430
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu2 (C7 H2 I3 O2)4 (H2 O)2] [Cu2 (C7 H2 I3 O2)4 (C H4 O)2], 2C H4 O'
_chemical_formula_moiety
'[Cu2 (C7 H2 I3 O2)4 (H2 O)2] [Cu2 (C7 H2 I3 O2)4 (C H4 O)2], 2C H4 O'
_chemical_formula_sum            'C60 H36 Cu4 I24 O22'
_chemical_formula_weight         4408.65
_chemical_name_systematic
;
Diaquatetrakis(2,3,5-triiodobenzoato-
\k^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu--Cu</i>)
bis(methanol-\kO)tetrakis(2,3,5-triiodobenzoato-
\k^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu--Cu</i>) methanol disolvate
;
_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                96.7990(10)
_cell_angle_beta                 103.1360(10)
_cell_angle_gamma                91.5320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9321(6)
_cell_length_b                   11.9345(6)
_cell_length_c                   17.9210(10)
_cell_measurement_reflns_used    18920
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2464.0(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24361
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.428
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.373
_refine_diff_density_min         -1.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         11203
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.078P)^2^+3.5241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                9161
_reflns_number_total             11203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2517.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               2215391
_cod_database_fobs_code          2215391