Synthesis, crystal structure and thermal properties of di-μ-iodido-bis-[bis-(2-chloro-pyrazine-κ<i>N</i>)copper(I)].
Näther, Christian; Jess, Inke; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 167–171; doi:10.1107/S2056989023001238

data_2312160
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 di-&#x3bc;-iodido-bis-[bis-(2-chloro-pyrazine-&#x3ba;<i>N</i>)copper(I)].
;
_journal_coeditor_code           JQ2025
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              167
_journal_page_last               171
_journal_paper_doi               10.1107/S2056989023001238
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 I2 (C4 H3 Cl1 N2)4]'
_chemical_formula_moiety         'C16 H12 Cl4 Cu2 I2 N8'
_chemical_formula_sum            'C16 H12 Cl4 Cu2 I2 N8'
_chemical_formula_weight         839.02
_chemical_name_systematic
;
Di-\m-iodido-bis[bis(2-chloropyrazine-\k<i>N</i>)copper(I)]
;
_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
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_cell_angle_beta                 101.922(10)
_cell_angle_gamma                111.088(9)
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_cell_length_b                   10.1067(8)
_cell_length_c                   10.1973(9)
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_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.060
_cell_measurement_theta_min      2.481
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_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
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Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.060
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Shape and X-Red 32; Stoe, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.912
_refine_ls_extinction_coef       0.043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2670
_reflns_number_total             3018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2025sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        636.62(11)
_cod_database_code               2312160
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