Crystal structures of {μ<sub>2</sub>-<i>N</i>,<i>N</i>'-bis-[(pyridin-3-yl)meth-yl]ethanedi-amide}tetra-kis-(di-methyl-carbamodi-thio-ato)dizinc(II) di-methyl-formamide disolvate and {μ<sub>2</sub>-<i>N</i>,<i>N</i>'-bis-[(pyridin-3-yl)meth-yl]ethanedi-amide}tetra-kis-(di-<i>n</i>-propyl-carbamodi-thio-ato)dizinc(II).
Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1501–1507; doi:10.1107/S2056989017012956

data_2312019
_publ_section_title
;
 Crystal structures of
 {\m<sub>2</sub>-<i>N</i>,<i>N</i>'-bis-[(pyridin-3-yl)meth-yl]ethanedi-amide}tetra-kis-(di-methyl-carbamodi-thio-ato)dizinc(II)
 di-methyl-formamide disolvate and
 {\m<sub>2</sub>-<i>N</i>,<i>N</i>'-bis-[(pyridin-3-yl)meth-yl]ethanedi-amide}tetra-kis-(di-<i>n</i>-propyl-carbamodi-thio-ato)dizinc(II).
;
_journal_coeditor_code           HB7704
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1501
_journal_page_last               1507
_journal_paper_doi               10.1107/S2056989017012956
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn2 (C7 H14 N S2)4 (C14 H14 N4 O2)]'
_chemical_formula_moiety         'C42 H70 N8 O2 S8 Zn2'
_chemical_formula_sum            'C42 H70 N8 O2 S8 Zn2'
_chemical_formula_weight         1106.28
_chemical_name_systematic
{\m~2~-<i>N</i>,<i>N</i>'-Bis[(pyridin-3-yl)methyl]ethanediamide}tetrakis(di-<i>n</i>-propylcarbamodithioato)dizinc(II)
_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'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.361(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.048(4)
_cell_length_b                   16.923(2)
_cell_length_c                   10.3453(14)
_cell_measurement_reflns_used    12374
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.7969
_cell_measurement_theta_min      2.3278
_cell_volume                     5347.0(12)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and  DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17361
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.328
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0308P)^2^+4.5145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                5700
_reflns_number_total             6129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7704sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        5347.1(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312019
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.797
_shelx_hkl_checksum              58829
_shelx_res_checksum              62082
_cod_database_fobs_code 2312019