Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>'](piperazine-κ<i>N</i>)cadmium: crystal structure and Hirshfeld surface analysis
Safbri, Siti Artikah M.; Halim, Siti Nadiah Abdul; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 158–163; doi:10.1107/S2056989016000165

data_2241453
_publ_section_title
;
 Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>'](piperazine-\k<i>N</i>)cadmium:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7558
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              158
_journal_page_last               163
_journal_paper_doi               10.1107/S2056989016000165
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C6 H12 N O S2)2 (C4 H10 N2)]'
_chemical_formula_moiety         'C16 H34 Cd N4 O2 S4'
_chemical_formula_sum            'C16 H34 Cd N4 O2 S4'
_chemical_formula_weight         555.11
_chemical_name_systematic
Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>'](piperazine-\k<i>N</i>)cadmium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.620(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.341(3)
_cell_length_b                   16.9915(7)
_cell_length_c                   9.0308(8)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5006
_cell_measurement_theta_min      2.2899
_cell_volume                     2313.7(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.589
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.8997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                4483
_reflns_number_total             5336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7558sup1.cif
_cod_data_source_block           I
_cod_database_code               2241453
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.733
_shelx_hkl_checksum              89665
_shelx_res_checksum              81184
_cod_database_fobs_code 2241453