Syntheses, crystal structures, ferroelectrics and magnetic properties of [R-BzPy]2[Cu(mnt)2] complexes ([R-BzPy]+ = 1-(4'-R-benzyl)pyridinium, R = NO2 or Br; mnt2‒ = maleonitriledithiolate)
Ren, Xiaoming; Ma, Jing; Lu, Changsheng; Yang, Senzu; Meng, Qingjin; Wu, Peiheng; Dalton Transactions  (2003) 1345–; doi:10.1039/b210314a

data_7012349
_publ_section_title
;
 Syntheses, crystal structures, ferroelectrics and magnetic properties
 of [R-BzPy]2[Cu(mnt)2] complexes ([R-BzPy]+ =
 1-(4'-R-benzyl)pyridinium, R = NO2 or Br; mnt2-- =
 maleonitriledithiolate)
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1345
_journal_paper_doi               10.1039/b210314a
_journal_year                    2003
_chemical_formula_sum            'C32 H22 Br2 Cu N6 S4'
_chemical_formula_weight         842.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.11(3)
_cell_angle_beta                 69.93(3)
_cell_angle_gamma                65.14(3)
_cell_formula_units_Z            2
_cell_length_a                   11.136(2)
_cell_length_b                   11.884(2)
_cell_length_c                   14.756(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.12
_cell_measurement_theta_min      2.85
_cell_volume                     1654.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6126
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0254P)^2^+4.4648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                3167
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210314a.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1654.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012349