A~2~[MX~4~] Copper(II) Pyridinium Salts. From Ionic Liquids to Layered Solids to Liquid Crystals
Neve, Francesco; Francescangeli, Oriano; Crispini, Alessandra; Charmant, Jonathan; Chemistry of Materials 13 (2001) 2032–2041; doi:10.1021/cm000804d

data_4000048
_publ_section_title
;
 A~2~[MX~4~] Copper(II) Pyridinium Salts. From Ionic Liquids to Layered Solids
 to Liquid Crystals
;
_journal_coden_ASTM              CMATEX
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2032
_journal_page_last               2041
_journal_paper_doi               10.1021/cm000804d
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C40 H72 Cl4 Cu N2'
_chemical_formula_weight         393.17
_chemical_name_systematic
;
 Bis(N-pentadecylpyridinium)tetrachlorocuprate(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.131(8)
_cell_length_b                   7.9554(16)
_cell_length_c                   7.2309(14)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2307.5(8)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2144
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   Semi-Empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1898P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2803
_reflns_number_gt                1055
_reflns_number_total             1969
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4000048