Two phases of {[CsPH(η^6^-2,4,6-<i>^t^</i>Bu~3~C~6~H~2~)]~2~(η^3^-toluene)~0.5~}~<i>x~</i>: their structures and interconversions
Rheingold, A. L.; Concolino, T. E.; Lam, K.-C.; Guzei, I. A.; Rabe, G. W.; Heise, H.; Acta Crystallographica Section B 56 (2000) 210–214; doi:10.1107/S0108768199012677

data_2102018
_publ_section_title
;Two phases of
 {[CsPH(\h^6^-2,4,6-<i>^t^</i>Bu~3~C~6~H~2~)]~2~(\h^3^-toluene)~0.5~}~<i>x~</i>:
 their structures and interconversions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              210
_journal_page_last               214
_journal_paper_doi               10.1107/S0108768199012677
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '{[Cs(C18 H30 P)]2.0.5(C7 H8)}'
_chemical_formula_sum            'C39.5 H64 Cs2 P2'
_chemical_formula_weight         866.67
_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           SHELXL-97
_cell_angle_alpha                72.2117(7)
_cell_angle_beta                 73.3659(8)
_cell_angle_gamma                70.2953(7)
_cell_formula_units_Z            4
_cell_length_a                   14.6241(3)
_cell_length_b                   14.7393(3)
_cell_length_c                   22.0720(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4174.81(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Siemens P4/CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  .0423
_diffrn_reflns_av_sigmaI/netI    .0424
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25526
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  .7090
_exptl_absorpt_correction_T_min  .6553
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .70
_refine_diff_density_min         -.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         14010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          .0517
_refine_ls_R_factor_gt           .0405
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1486
_reflns_number_gt                12235
_reflns_number_total             14010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bs0009.cif
_cod_data_source_block           IB
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4174.8(2)
_cod_database_code               2102018