An MPP^+^ Analog: the 2:1 <i>N</i>-Cyclopentyl-4-phenylpyridinium Bromide‒4-Phenylpyridine Complex
Wouters, J.; Evrard, G.; Durant, F.; Kalgutkar, A.; Castagnoli, Jnr, N.; Acta Crystallographica Section C 52 (1996) 1033–1036; doi:10.1107/S010827019501362X

data_2004719
_publ_section_title
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 An MPP^+^ Analog: the 2:1 <i>N</i>-Cyclopentyl-4-phenylpyridinium
 Bromide--4-Phenylpyridine Complex
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1033
_journal_page_last               1036
_journal_paper_doi               10.1107/S010827019501362X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'2C16 H18 N 1+, C11 H10 N1 1+ , Br1 3- , H2 O1'
_chemical_formula_moiety
'2C16 H18 N 1+, 2Br 1-, C11 H9 N1, H1 Br1, H2 O1'
_chemical_formula_sum            'C43 H48 Br3 N3 O'
_chemical_formula_weight         861.7
_chemical_name_common
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 2:1 complex (N-cyclopentyl-4-phenylpyridinium bromide : 4-phenylpyridine)
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.692(2)
_cell_length_b                   13.8800(10)
_cell_length_c                   9.7590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      11
_cell_volume                     1990.1(4)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1993)'
_computing_data_reduction        Nonius93
_computing_molecular_graphics    'ORTEP, VISTA-3D'
_computing_publication_material  'ORTEP, VISTA-3D'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3539
_diffrn_reflns_theta_max         71.80
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   'empirical DIFABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       'small prism'
_exptl_crystal_F_000             882
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .01
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.407
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.19(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.251
_refine_ls_shift/esd_mean        0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3537P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1119
_refine_ls_wR_factor_obs         0.0997
_reflns_number_observed          1701
_reflns_number_total             2154
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1122.cif
_cod_data_source_block           CPPP
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3537P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3537P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C43 H48 Br3 N3 O1'
_cod_database_code               2004719