Crystal structure of dichlorobis(dimethylsulfoxide-O)bis(isonicotinic acid-N)copper(II) — dimethylsulfoxide (1:2), [CuCl2(C6H5NO2)2(C2H6OS)2]2 · 2C2H6OS
Jaeun Kang; Inhae Park; Youngbum Kwak; Yeonsun Jung; Seonhong Kim; Yumi Lee; Hoseop Yun; Junghwan Do; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 311–; doi:

data_8103175
_publ_contact_author
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  J. Do
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_publ_section_title
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 Crystal structure of dichlorobis(dimethylsulfoxide-O)bis(isonicotinic
 acid-N)copper(II) --- dimethylsulfoxide (1:2),
 [CuCl2(C6H5NO2)2(C2H6OS)2]2 &#x00B7; 2C2H6OS
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              311
_journal_volume                  226
_journal_year                    2011
_chemical_formula_structural
'[Cu Cl2 (C6 H5 N O2)2 (C2 H6 O S)2] 2(C2 H6 O S)'
_chemical_formula_sum            'C20 H34 Cl2 Cu N2 O8 S4'
_chemical_formula_weight         693.17
_chemical_name_systematic
; 
Dichloro-bis(dimethylsulfoxide-O)-bis(isonicotinic acid-N)-copper(II) 
dimethylsulfoxide solvate 
;
_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                71.575(14)
_cell_angle_beta                 84.510(15)
_cell_angle_gamma                77.470(17)
_cell_formula_units_Z            1
_cell_length_a                   7.105(5)
_cell_length_b                   10.578(7)
_cell_length_c                   11.007(7)
_cell_measurement_temperature    296(2)
_cell_volume                     765.8(9)
_computing_cell_refinement       'RapidAuto (Rigaku, 2005)'
_computing_data_collection       'RapidAuto (Rigaku, 2005)'
_computing_data_reduction        'RapidAuto (Rigaku, 2005)'
_computing_molecular_graphics    'Diamond [5]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)[4]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'Regaku R-AXIS RAPID diffractometer'
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6323
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             359
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                1715
_reflns_number_total             3417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3451.cff
_cod_data_source_block           l
_cod_depositor_comments
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The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_cell_volume        765.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103175