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_4000049
_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            'C20 H36 Cl2 Cu0.5 N'
_chemical_formula_weight         393.17
_chemical_name_systematic
;
 Bis(N-pentadecylpyridinium)tetrachlorocuprate(II)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.38(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.284(2)
_cell_length_b                   16.032(5)
_cell_length_c                   19.029(9)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    173(2)
_cell_volume                     2220.3(14)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.1615
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22646
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                2800
_reflns_number_total             5276
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C20 H36 Cl2 Cu0.50 N'
_cod_database_code               4000049