Crystal packing and physical properties of pyridinium tetrabromocuprate(II) complexes assembled via hydrogen bonds and aromatic stacking interactions
Luque, Antonio; Sertucha, Jon; Castillo, Oscar; Román, Pascual; New Journal of Chemistry 25 (2001) 1208–; doi:10.1039/b104085p

data_7051173
_publ_section_title
;
 Crystal packing and physical properties of pyridinium
 tetrabromocuprate(II) complexes assembled via hydrogen bonds and
 aromatic stacking interactions
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1208
_journal_paper_doi               10.1039/b104085p
_journal_volume                  25
_journal_year                    2001
_chemical_compound_source        'ethanolic synthesis'
_chemical_formula_moiety         '2(C6H8N), (CuBr4)'
_chemical_formula_sum            'C12 H16 Br4 Cu N2'
_chemical_formula_weight         571.44
_chemical_melting_point          408
_chemical_name_systematic
;
bis(3-methylpyridinium) tetrabromocuprate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 102.41(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.165(1)
_cell_length_b                   13.592(2)
_cell_length_c                   14.404(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      8.1
_cell_volume                     1752.4(5)
_computing_cell_refinement       'local programs'
_computing_data_collection       'CAD4 programs'
_computing_data_reduction        'XRAY-76 (Stewart, 1976)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'XRAY-76 (Stewart, 1976)'
_computing_structure_solution    'DIRDIF-92 (Beurskens, 1992)'
_diffrn_ambient_temperature      295(1)
_diffrn_measurement_device       'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5474
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.355
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (Walker and Stuart, 1989)'
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_meas      2.16(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'PESOS (Martinez-Ripoll, 1975)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.077
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                1594
_reflns_number_total             5097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104085p.txt
_cod_data_source_block           compound3
_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      'P 21/n'
_cod_original_formula_sum        C12H16Br4Cu1N2
_cod_database_code               7051173