Poly[[μ~4~-3,4,8,10,11,13-hexahydro-1<i>H</i>,6<i>H</i>-bis([1,4]dithiocino)[6,7-<i>b</i>:6',7'-<i>e</i>]pyrazine]di-μ-iodido-dicopper(I)]: a two-dimensional copper(I) coordination polymer
Assoumatine, Tokouré; Stoeckli-Evans, Helen; IUCrData 5 (2020) x200467–; doi:10.1107/S2414314620004678

data_1557752
_publ_section_title
;
 Poly[[\m~4~-3,4,8,10,11,13-hexahydro-1<i>H</i>,6<i>H</i>-bis([1,4]dithiocino)[6,7-<i>b</i>:6',7'-<i>e</i>]pyrazine]di-\m-iodido-dicopper(I)]:
 a two-dimensional copper(I) coordination polymer
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x200467
_journal_paper_doi               10.1107/S2414314620004678
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Cu2 I2 (C12 H16 N2 S4)]'
_chemical_formula_moiety         '[Cu2 I2(C12 H16 N2 S4)]'
_chemical_formula_sum            'C12 H16 Cu2 I2 N2 S4'
_chemical_formula_weight         697.39
_chemical_name_systematic
Poly[[\m~4~-3,4,8,10,11,13-hexahydro-1<i>H</i>,6<i>H</i>-bis([1,4]dithiocino)[6,7-<i>b</i>:6',7'-<i>e</i>]pyrazine]di-\m-iodido-dicopper(I)]
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.400(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7612(8)
_cell_length_b                   13.1852(13)
_cell_length_c                   16.4458(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.75
_cell_measurement_theta_min      12.60
_cell_volume                     1894.2(3)
_computing_cell_refinement
;
<i>STADI4</i> (Stoe & Cie, 1998)
;
_computing_data_collection
;
<i>STADI4</i> (Stoe & Cie, 1998)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2014/6</i> (Sheldrick, 2015), PLATON (Spek, 2020)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'STOE--Siemens AED2, 4-circle'
_diffrn_measurement_method       '\w/\2q scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3481
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.472
_diffrn_reflns_theta_min         2.484
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.941
_exptl_absorpt_correction_T_max  0.2947
_exptl_absorpt_correction_T_min  0.2806
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(<i>ABSSphere</i>; Spek, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+6.7359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                3032
_reflns_number_total             3481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4128sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557752
_shelx_estimated_absorpt_t_min   0.189
_shelx_estimated_absorpt_t_max   0.342
_shelx_hkl_checksum              63934
_shelx_res_checksum              68741
_cod_database_fobs_code 1557752