2,7-Dibromo-9,9-dioctylfluorene–Chloroform (1/0.25)
Mario Leclerc; Maxime Ranger; Francine Bélanger-Gariépy; Acta Crystallographica Section C 54 (1998) 799–801; doi:10.1107/S0108270197020015

data_2007330
_publ_section_title
;
 2,7-Dibromo-9,9-dioctylfluorene--Chloroform (1/0.25)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              799
_journal_page_last               801
_journal_paper_doi               10.1107/S0108270197020015
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C29 H40 Br2, 0.25C H Cl3'
_chemical_formula_moiety         'C29 H40 Br2 , 0.25(C H Cl3)'
_chemical_formula_sum            'C29.25 H40.25 Br2 Cl0.75'
_chemical_formula_weight         578.27
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.871(7)
_cell_length_b                   18.871
_cell_length_c                   16.249(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     5787(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRC-2 and NRC-2A (Ahmed et al., 1973)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'NRCVAX and SHELXL96'
_computing_structure_refinement
'NRCVAX (Gabe et al., 1989) and SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11372
_diffrn_reflns_theta_max         69.84
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        11.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORP in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            'clear white'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.668
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_coef       0.00013(2)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.001
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.113
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                4502
_reflns_number_total             5484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1412.cif
_cod_data_source_block           fg1412
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

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_database_code               2007330
_cod_database_fobs_code          2007330