2-(2,6-Diisopropylphenylamino)-4-(2,6-diisopropylphenylimino)-2-pentene toluene hemisolvate at 150K
Bailey, Philip J.; Liddle, Stephen T.; Parsons, Simon; Acta Crystallographica Section E 57 (2001) o661–o662; doi:10.1107/S1600536801009163

data_2200414
_publ_section_title
;
 2-(2,6-Diisopropylphenylamino)-4-(2,6-diisopropylphenylimino)-2-pentene
 toluene hemisolvate at 150K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o661
_journal_page_last               o662
_journal_paper_doi               10.1107/S1600536801009163
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C29 H42 N2, 0.5C7 H8'
_chemical_formula_moiety         'C29 H42 N2, 0.5C7 H8'
_chemical_formula_sum            'C32.5 H46 N2'
_chemical_formula_weight         464.71
_chemical_name_systematic
;
 2-(2,6-Diisopropylphenylamino)-4-(2,6-diisopropylphenylimino)-2-pentene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.972(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.655(5)
_cell_length_b                   18.004(3)
_cell_length_c                   12.623(2)
_cell_measurement_reflns_used    10829
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.19
_cell_volume                     6054.1(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  .0251
_diffrn_reflns_av_sigmaI/netI    .0214
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .058
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .07
_refine_diff_density_max         .188
_refine_diff_density_min         -.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          .0676
_refine_ls_R_factor_gt           .0596
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+4.1159P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1408
_reflns_number_gt                4677
_reflns_number_total             5322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6079.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6054.0(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200414
_cod_database_fobs_code          2200414