Chloro(<i>N</i>,<i>N</i>'-dimethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
Nobuo, Okabe; Munehiro, Tomoda; Mamiko, Odoko; Masahiro, Yodoshi; Acta Crystallographica Section E 62 (2006) m1589–m1591; doi:10.1107/S160053680602263X

data_2209720
_publ_section_title
Chloro(<i>N</i>,<i>N</i>'-dimethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
_journal_coeditor_code           YM2006
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1589
_journal_page_last               m1591
_journal_paper_doi               10.1107/S160053680602263X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C3 H6 N S2) Cl (C12 H8 N2)]'
_chemical_formula_moiety         'C15 H14 Cl Cu N3 S2'
_chemical_formula_sum            'C15 H14 Cl Cu N3 S2'
_chemical_formula_weight         399.43
_chemical_name_systematic
;
Chloro(N,N'-dimethyldithiocarbamato-\k^2^S,S')(1,10-phenanthroline-
\k^2^N,N')copper(II)
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.98(2)
_cell_length_b                   13.450(10)
_cell_length_c                   17.15(2)
_cell_measurement_reflns_used    12643
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3225(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC, 2005) and CRYSTALS (Watkin <i>et al.</i>, 1996)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16013
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1934
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.1587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1430
_reflns_number_total             1934
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ym2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2209720
_cod_database_fobs_code          2209720