Crystal structure of bis[(N-benzyl,N-hydroxyethyl)dithiocarbamato] (1,10-phenanthroline)cadmium(II), Cd[S~2~CN(C~7~H~7~)(C~2~H~2~OH)] ~2~(C~12~H~8~N~2~)
M. Saravanan; R. Ramalingam; B. Arulprakasam; G. Bocelli; A. Cantoni; E. R. T. Tiekink; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 477–478; doi:

data_8101832
_publ_section_title
;
Crystal structure of bis[(N-benzyl,N-hydroxyethyl)dithiocarbamato]
(1,10-phenanthroline)cadmium(II), Cd[S~2~CN(C~7~H~7~)(C~2~H~2~OH)]
~2~(C~12~H~8~N~2~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C32 H32 Cd N4 O2 S4'
_chemical_formula_structural     Cd[S~2~CN(Benz)(CH~2~CH~2~OH)]~2~(phen)
_chemical_formula_sum            'C32 H32 Cd N4 O2 S4'
_chemical_formula_weight         745.26
_chemical_name_systematic
;
bis[(N-benzyl,N-hydroxyethyl)dithiocarbamato](1,10-phenanthroline)cadmium(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2663(7)
_cell_length_b                   18.6061(18)
_cell_length_c                   24.010(2)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.0
_cell_volume                     3246.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF92 PATTY (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14767
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max_lt       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^)+(0.0283P)^2^+2.0510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                2043
_reflns_number_total             2335
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1601.cff
_cod_data_source_block           shelxl
_cod_database_code               8101832