<i>catena</i>-Poly[bis(trimethylphenylammonium) [hexa-μ-chlorido-dichloridotricuprate(II)]]: an alternating zigzag chain of CuCl~4~ and Cu~2~Cl~6~ complexes
Bond, Marcus R.; Acta Crystallographica Section C 66 (2010) m17–m21; doi:10.1107/S0108270109054560

data_2017508
_publ_section_title
;
 <i>catena</i>-Poly[bis(trimethylphenylammonium)
 [hexa-\m-chlorido-dichloridotricuprate(II)]]: an alternating zigzag
 chain of CuCl~4~ and Cu~2~Cl~6~ complexes
;
_journal_coeditor_code           GA3139
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m17
_journal_page_last               m21
_journal_paper_doi               10.1107/S0108270109054560
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C9 H14 N)2 [Cu3 Cl8]'
_chemical_formula_moiety         '2(C9 H14 N +), Cl8 Cu3 2-'
_chemical_formula_sum            'C18 H28 Cl8 Cu3 N2'
_chemical_formula_weight         746.7
_chemical_name_systematic
;
<i>catena</i>-Poly[bis(trimethylphenylammonium)
[hexa-\m-chlorido-dichloridotricuprate(II)]]
;
_space_group_IT_number           14
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.4200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.44960(10)
_cell_length_b                   10.0211(2)
_cell_length_c                   18.4713(4)
_cell_measurement_reflns_used    6226
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.91
_cell_volume                     1360.35(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11596
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             746
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+1.7348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                4127
_reflns_number_total             5947
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ga3139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017508
_cod_database_fobs_code          2017508