Crystal structures of (2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']zinc dihydrate and (2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']zinc
Safbri, Siti Artikah M.; Halim, Siti Nadiah Abdul; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 203–208; doi:10.1107/S2056989016000700

data_2241474
_publ_section_title
;
 Crystal structures of
 (2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']zinc
 dihydrate and
 (2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']zinc
;
_journal_coeditor_code           WM5262
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              203
_journal_page_last               208
_journal_paper_doi               10.1107/S2056989016000700
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C6 H12 N O S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C22 H32 N4 O2 S4 Zn'
_chemical_formula_sum            'C22 H32 N4 O2 S4 Zn'
_chemical_formula_weight         578.12
_chemical_name_systematic
(2,2'-Bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']zinc
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.031(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4997(11)
_cell_length_b                   9.0027(5)
_cell_length_c                   15.5352(8)
_cell_measurement_reflns_used    3771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4934
_cell_measurement_theta_min      2.3240
_cell_volume                     2700.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0477
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11190
_diffrn_reflns_theta_full        27.497
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.496
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0309P)^2^+1.2812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2657
_reflns_number_total             3095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5262sup1.cif
_cod_data_source_block           II
_cod_database_code               2241474
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.835
_shelx_hkl_checksum              6921
_shelx_res_checksum              95567
_cod_database_fobs_code 2241474