2,2'-Bi(9,9-dihexylfluorene)
Suchod, Bernadette; Stéphan, Olivier; Acta Crystallographica Section C 56 (2000) e92–e93; doi:10.1107/S0108270100001499

data_2010742
_publ_section_title
;
 2,2'-Bi(9,9-dihexylfluorene)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e92
_journal_page_last               e93
_journal_paper_doi               10.1107/S0108270100001499
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C50 H66'
_chemical_formula_sum            'C50 H66'
_chemical_formula_weight         667.08
_chemical_melting_point          333
_chemical_name_systematic        2,2'-(9,9-dihexyl)bifluorene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 100.510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.975(2)
_cell_length_b                   15.773(2)
_cell_length_c                   17.142(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     4246.9(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.2 SORTRF ADDREF (Hall et al., 1992)'
_computing_molecular_graphics    'Xtal3.2 ORTEP'
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'Xtal3.2 GENTAN'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7842
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent white'
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1463.83
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .35
_refine_diff_density_min         -.41
_refine_ls_extinction_coef       .72(3)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.267
_refine_ls_goodness_of_fit_ref   1.511
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .158
_refine_ls_R_factor_gt           .100
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(0.1 + 1.4\s^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .043
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                4526
_reflns_number_total             7460
_reflns_threshold_expression     refl_observed_if_Inet_>_.540_sigma(Inet)
_cod_data_source_file            qa0213.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4246.9(7)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010742