Pseudopolymorphism of [2,5-bis(2-pyridyl)pyrazine]ferrocenyl(methyl)boron hexafluorophosphate
Ding, Li; Wagner, Matthias; Bolte, Michael; Acta Crystallographica Section C 57 (2001) 162–164; doi:10.1107/S0108270100017741

data_2011764
_publ_section_title
;
 Pseudopolymorphism of
 [2,5-bis(2-pyridyl)pyrazine]ferrocenyl(methyl)boron
 hexafluorophosphate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              162
_journal_page_last               164
_journal_paper_doi               10.1107/S0108270100017741
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C5 H5 )(C20 H17 BN4 )]PF6 , 0.5C2 H3 N'
_chemical_formula_moiety         'C25 H22 B Fe N4 + , F6 P - , 0.5C2 H3 N'
_chemical_formula_sum            'C26 H23.5 B F6 Fe N4.5 P'
_chemical_formula_weight         610.62
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.550(10)
_cell_angle_beta                 99.470(10)
_cell_angle_gamma                92.030(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0110(10)
_cell_length_b                   16.6300(10)
_cell_length_c                   20.3840(10)
_cell_measurement_reflns_used    7688
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     2643.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT  (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0982
_diffrn_reflns_av_sigmaI/netI    .1294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27291
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2400
_diffrn_standards_number         123
_exptl_absorpt_coefficient_mu    .699
_exptl_absorpt_correction_T_max  .966
_exptl_absorpt_correction_T_min  .818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         .40
_refine_diff_density_min         -.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          .153
_refine_ls_R_factor_gt           .076
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0261P)^2^+2.1697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .138
_reflns_number_gt                5307
_reflns_number_total             9300
_reflns_threshold_expression     I>2\S(I)
_cod_data_source_file            gg1027.cif
_cod_data_source_block           II
_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 

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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H23.50 B F6 Fe N4.50 P'
_cod_database_code               2011764
_cod_database_fobs_code          2011764