Poly[[[μ-<i>trans</i>-1,2-bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>']-μ-iodido-copper(I)]‒<i>trans</i>-1,2-bis(pyridin-4-yl)ethene (1/0.25)]
Hoffman, Jessica L.; Akhigbe, Jessie E.; Reinheimer, Eric W.; Smucker, Bradley W.; IUCrData 5 (2020) x200998–; doi:10.1107/S2414314620009980

data_1558666
_publ_section_title
;
 Poly[[[\m-<i>trans</i>-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>']-\m-iodido-copper(I)]--<i>trans</i>-1,2-bis(pyridin-4-yl)ethene
 (1/0.25)]
;
_journal_coeditor_code           BH4052
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200998
_journal_paper_doi               10.1107/S2414314620009980
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Cu I (C12 H10 N2), 0.25C12 H10 N2'
_chemical_formula_moiety         'C12 H10 Cu I N2, 0.25(C12 H10 N2)'
_chemical_formula_sum            'C15 H12.5 Cu I N2.5'
_chemical_formula_weight         418.21
_chemical_name_systematic
'Poly[[[\m-<i>trans</i>-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>']-\m-iodido-copper(I)]--<i>trans</i>-1,2-bis(pyridin-4-yl)ethene (1/0.25)]'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                99.903(2)
_cell_angle_beta                 104.930(2)
_cell_angle_gamma                110.061(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9004(2)
_cell_length_b                   10.4260(3)
_cell_length_c                   10.5078(3)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7340
_cell_measurement_theta_min      2.0840
_cell_volume                     752.55(4)
_computing_cell_refinement       'CrysAlis Pro (Rigaku OD, 2019)'
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2019)
;
_computing_data_reduction        'CrysAlis Pro (Rigaku OD, 2019)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'HyPix-Bantam HPC detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0270
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16024
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2019)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.602
_refine_diff_density_min         -1.008
_refine_ls_extinction_coef       0.0018(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0389P)^2^+1.4132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2021
_reflns_number_total             2683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4052sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C15 H12.50 Cu I N2.50'
_cod_database_code               1558666
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.818
_shelx_hkl_checksum              88696
_shelx_res_checksum              24557
_cod_database_fobs_code 1558666