Tetrakis(μ-α-naphthylacetato-κ^2^<i>O</i>:<i>O</i>')bis[(dimethyl sulfoxide-κ<i>O</i>)copper(II)]–α-naphthylacetic acid–dimethyl sulfoxide (1/2/2)
Lan-Fen Chen; Jie Zhang; Li-Jun Song; Wen-Guo Wang; Zhan-Feng Ju; Acta Crystallographica Section E 60 (2004) m1032–m1034; doi:10.1107/S1600536804015284

data_2203884
_publ_section_title
;
 Tetrakis(\m-\a-naphthylacetato-\k^2^<i>O</i>:<i>O</i>')bis[(dimethyl
 sulfoxide-\k<i>O</i>)copper(II)]--\a-naphthylacetic acid--dimethyl
 sulfoxide (1/2/2)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1032
_journal_page_last               m1034
_journal_paper_doi               10.1107/S1600536804015284
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (C12 H9 O2)4 (C2 H6 O S)2], 2C12 H10 O2, 2C2 H6 O S'
_chemical_formula_moiety         'C52 H48 Cu2 O10 S2, 2C12 H10 O2, 2C2 H6 O S'
_chemical_formula_sum            'C80 H80 Cu2 O16 S4'
_chemical_formula_weight         1552.76
_chemical_name_systematic
;
Tetrakis(\m-\a-naphthylacetato-\k^2^O:O')bis[(dimethyl
sulfoxide-\kO)copper(II)]--\a-naphthylacetic acid--dimethyl sulfoxide (1/2/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.905(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.367(4)
_cell_length_b                   13.192(4)
_cell_length_c                   22.682(7)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    130.1500
_cell_measurement_theta_max      28.2812
_cell_measurement_theta_min      0.9143
_cell_volume                     3634(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'PLEASE PROVIDE'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130.15000
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MERCURY CCD (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29703
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0375P)^2^+5.2231P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                7677
_reflns_number_total             8999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6332.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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      'P 21/c'
_cod_database_code               2203884
_cod_database_fobs_code          2203884