Crystal structure of <i>catena</i>-poly[[chlorido(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-chlorido]
Nita, Rafaela; Deschamps, Jeffrey R.; Trammell, Scott A.; Knight, D. Andrew; Acta Crystallographica Section E 71 (2015) 624–627; doi:10.1107/S2056989015008944

data_2240686
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[chlorido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-chlorido]
;
_journal_coeditor_code           ZL2617
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              624
_journal_page_last               627
_journal_paper_doi               10.1107/S2056989015008944
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu Cl2 (C12 H12 N2)]'
_chemical_formula_moiety         'C12 H12 Cl2 Cu N2'
_chemical_formula_sum            'C12 H12 Cl2 Cu N2'
_chemical_formula_weight         318.68
_chemical_name_systematic
<i>catena</i>-Poly[[chlorido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-chlorido]
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.491(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1101(6)
_cell_length_b                   20.0087(12)
_cell_length_c                   7.1231(4)
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.59
_cell_volume                     1216.25(13)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7099
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.138
_diffrn_reflns_theta_min         2.036
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.481
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons
because s.u. lower (Flack, 1983).
;
_refine_ls_abs_structure_Flack   0.011(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                2829
_reflns_number_total             2945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2617sup1.cf
_cod_data_source_block           I
_cod_database_code               2240686
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.854
_shelx_hkl_checksum              99288
_shelx_res_checksum              69651
_cod_database_fobs_code 2240686