Crystal structures of [(μ~2~-L1)dibromidodicopper(II)] dibromide and poly[[(μ~2~-L1)diiodidodicopper(I)]-di-μ-iodido-dicopper(I)], where L1 is 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane
Assoumatine, Tokouré; Stoeckli-Evans, Helen; Acta Crystallographica Section E 76 (2020) 984–989; doi:10.1107/S2056989020007161

data_2243421
_publ_section_title
;
 Crystal structures of [(\m~2~-L1)dibromidodicopper(II)] dibromide and
 poly[[(\m~2~-L1)diiodidodicopper(I)]-di-\m-iodido-dicopper(I)], where L1
 is 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              984
_journal_page_last               989
_journal_paper_doi               10.1107/S2056989020007161
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu2 Br2 (C16 H24 N2 S6)] Br2'
_chemical_formula_moiety         'C16 H24 Br2 Cu2 N2 S6 2+, 2(Br -)'
_chemical_formula_sum            'C16 H24 Br4 Cu2 N2 S6'
_chemical_formula_weight         883.45
_chemical_name_systematic
'[\m~2~-2,5,8,11,14,17-Hexathia-[9.9](2,6,3,5)-pyrazinophane]bis[bromidocopper(II)] dibromide'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                71.842(12)
_cell_angle_beta                 74.702(12)
_cell_angle_gamma                72.694(12)
_cell_formula_units_Z            1
_cell_length_a                   7.2090(7)
_cell_length_b                   8.1422(8)
_cell_length_c                   12.3904(14)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.71
_cell_volume                     647.93(13)
_computing_cell_refinement
;
CELL in <i>IPDS-I</i> (Stoe & Cie, 1997)
;
_computing_data_collection
;
EXPOSE in <i>IPDS-I</i> (Stoe & Cie, 1997)
;
_computing_data_reduction
;
INTEGRATE in <i>IPDS-I</i> (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       '\f rotation'
_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  0.0762
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5057
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.810
_diffrn_reflns_theta_min         2.708
_exptl_absorpt_coefficient_mu    8.302
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2020)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1019P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                1843
_reflns_number_total             2320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2634sup1.cif
_cod_data_source_block           I
_cod_database_code               2243421
_shelx_estimated_absorpt_t_min   0.288
_shelx_estimated_absorpt_t_max   0.789
_shelx_hkl_checksum              40759
_shelx_res_checksum              67553
_cod_database_fobs_code 2243421