Dichlorido(dimethyl sulfoxide-κ<i>O</i>)(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')copper(II) dimethyl sulfoxide monohydrate
Guang-Jun Xu; Ming-Jin Xie; Li Feng; Shi-Ping Yan; Dai-Zheng Liao; Acta Crystallographica Section E 63 (2007) m2313–m2313; doi:10.1107/S1600536807038007

data_2215013
_publ_section_title
;Dichlorido(dimethyl
 sulfoxide-\k<i>O</i>)(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dimethyl sulfoxide monohydrate
;
_journal_coeditor_code           BT2463
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2313
_journal_page_last               m2313
_journal_paper_doi               10.1107/S1600536807038007
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu Cl2 (C12 H6 N2 O2) (C2 H6 O S)], C2 H6 O S, H2 O'
_chemical_formula_moiety         'C14 H12 Cl2 Cu N2 O3 S1, C2 H6 O S, H2 O'
_chemical_formula_sum            'C16 H20 Cl2 Cu N2 O5 S2'
_chemical_formula_weight         518.90
_chemical_name_systematic
;
Dichlorido(dimethyl
sulfoxide-\kO)(1,10-phenanthroline-5,6-dione-\k^2^N,N')copper(II) dimethyl
sulfoxide monohydrate
;
_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                61.405(4)
_cell_angle_beta                 76.169(5)
_cell_angle_gamma                86.688(5)
_cell_formula_units_Z            2
_cell_length_a                   7.213(2)
_cell_length_b                   13.285(4)
_cell_length_c                   13.316(4)
_cell_measurement_reflns_used    2461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.91
_cell_volume                     1085.5(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5536
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.653997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0706P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2886
_reflns_number_total             3809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2463.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               2215013
_cod_database_fobs_code          2215013