Synthesis and Structural Characterization of [bpyr]4[V4O4Cl12] and [bpyr]4[Bi4Cl16] grown in Ionic Liquid [bpyr][AlCl4] (bpyr = 1-Butylpyridinium)
Mahjoor, Parisa; Latturner, Susan E.; Crystal Growth & Design 9 (2009) 1385–; doi:10.1021/cg800625w

data_4511059
_publ_section_title
;
 Synthesis and Structural Characterization of [bpyr]4[V4O4Cl12] and
 [bpyr]4[Bi4Cl16] grown in Ionic Liquid [bpyr][AlCl4] (bpyr =
 1-Butylpyridinium)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1385
_journal_paper_doi               10.1021/cg800625w
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H56 Bi4 Cl16 N4'
_chemical_formula_weight         1947.97
_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                109.460(3)
_cell_angle_beta                 94.883(3)
_cell_angle_gamma                101.055(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9179(19)
_cell_length_b                   11.249(2)
_cell_length_c                   13.304(2)
_cell_measurement_reflns_used    15621
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.64
_cell_volume                     1492.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.1881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15621
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    12.502
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.793
_refine_diff_density_min         -4.193
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                4154
_reflns_number_total             6138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800625w_si_001.cif
_cod_data_source_block           pm1166centro
_cod_original_cell_volume        1492.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511059