Anion···π interactions in copper(I) chloride and bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene ligands
Degtyarenko, Anna S.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 70 (2014) 173–177; doi:10.1107/S2053229613034840

data_2019395
_publ_section_title
;
 Anion&#x00B7;&#x00B7;&#x00B7;\p interactions in copper(I) chloride and
 bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene
 ligands
;
_journal_coeditor_code           SF3217
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              173
_journal_page_last               177
_journal_paper_doi               10.1107/S2053229613034840
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 Br2 (C14 H10 N4)]'
_chemical_formula_moiety         'C14 H10 Br2 Cu2 N4'
_chemical_formula_sum            'C14 H10 Br2 Cu2 N4'
_chemical_formula_weight         521.16
_chemical_name_systematic
;
poly[di-\m-bromido-\m~4~-[1,4-bis(pyridazin-4-yl)benzene-
-1:2:3:4\k^4^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^1'^:<i>N</i>^2'^]dicopper(I)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.668(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1998(6)
_cell_length_b                   17.7305(13)
_cell_length_c                   6.7135(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.14
_cell_volume                     772.45(12)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6771
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.924
_exptl_absorpt_correction_T_max  0.3296
_exptl_absorpt_correction_T_min  0.2745
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1511
_reflns_number_total             1838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3217sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        772.45(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019395
_cod_database_fobs_code          2019395