Synthesis, crystal structure and thermal properties of poly[[μ-1,2-bis-(pyridin-4-yl)ethene-κ<sup>2</sup><i>N</i>:<i>N</i>'-μ-bromido-copper(I)] 1,2-bis-(pyridin-4-yl)ethene 0.25-solvate].
Näther, Christian; Müller-Meinhard, Asmus; Jess, Inke; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1028–1032; doi:10.1107/S205698902300885X

data_2022921
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 poly[[&#x3bc;-1,2-bis-(pyridin-4-yl)ethene-&#x3ba;<sup>2</sup><i>N</i>:<i>N</i>'-&#x3bc;-bromido-copper(I)]
 1,2-bis-(pyridin-4-yl)ethene 0.25-solvate].
;
_journal_coeditor_code           HB8078
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1028
_journal_page_last               1032
_journal_paper_doi               10.1107/S205698902300885X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu Br (C12 H10 N2)], 0.25C12 H10 N2'
_chemical_formula_moiety         'C12 H10 Br Cu N2, 0.25(C12 H10 N2)'
_chemical_formula_sum            'C15 H12.5 Br Cu N2.5'
_chemical_formula_weight         370.72
_chemical_name_systematic
'Poly[[\m-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>'-\m-bromido-copper(I)] 1,2-bis(pyridin-4-yl)ethene 0.25-solvate]'
_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     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                72.143(2)
_cell_angle_beta                 73.252(3)
_cell_angle_gamma                68.004(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7421(2)
_cell_length_b                   10.1612(2)
_cell_length_c                   10.1749(3)
_cell_measurement_reflns_used    12191
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      77.9110
_cell_measurement_theta_min      4.6700
_cell_volume                     692.67(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15373
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.060
_diffrn_reflns_theta_min         4.657
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0325P)^2^+1.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2872
_reflns_number_total             2913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8078sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022921.cif.'
_cod_original_cell_volume        692.68(4)
_cod_original_formula_sum        'C15 H12.5 Br Cu N2.50'
_cod_database_code               2022921
_cod_database_fobs_code          2022921
_shelx_hkl_checksum              26235
_shelx_res_checksum              79834