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_2241473
_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 (C5 H10 N O2 S2)2 (C10 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C20 H28 N4 O4 S4 Zn, 2(H2 O)'
_chemical_formula_sum            'C20 H32 N4 O6 S4 Zn'
_chemical_formula_weight         618.10
_chemical_name_systematic
'(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'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7730(3)
_cell_length_b                   23.1063(11)
_cell_length_c                   16.9483(8)
_cell_measurement_reflns_used    5870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5020
_cell_measurement_theta_min      2.5549
_cell_volume                     2652.4(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an 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  0.0486
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21039
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.560
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0256P)^2^+1.8882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                2607
_reflns_number_total             3047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5262sup1.cif
_cod_data_source_block           I
_cod_database_code               2241473
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.783
_shelx_hkl_checksum              57285
_shelx_res_checksum              96499
_cod_database_fobs_code 2241473