2,7-Bis(bromomethyl)-9,9'-diethylfluorene
K. Chinnakali; R. Surendran; M. Pushparani; A. K. Mohanakrishnan; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o3826–o3826; doi:10.1107/S1600536807040020

data_2215295
_publ_section_title
;
 2,7-Bis(bromomethyl)-9,9'-diethylfluorene
;
_journal_coeditor_code           WN2191
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3826
_journal_page_last               o3826
_journal_paper_doi               10.1107/S1600536807040020
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H20 Br2'
_chemical_formula_moiety         'C19 H20 Br2'
_chemical_formula_sum            'C19 H20 Br2'
_chemical_formula_weight         408.17
_chemical_name_systematic
;
2,7-Bis(bromomethyl)-9,9'-diethylfluorene
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9244(2)
_cell_length_b                   8.8066(2)
_cell_length_c                   17.4316(4)
_cell_measurement_reflns_used    6378
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.814
_cell_measurement_theta_min      2.336
_cell_volume                     1677.04(6)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material
'SHELXTL (Sheldrick, 1998) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEX II 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            69232
_diffrn_reflns_theta_full        41.26
_diffrn_reflns_theta_max         41.26
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.825
_exptl_absorpt_correction_T_max  0.2460
_exptl_absorpt_correction_T_min  0.1060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.7685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                3854
_reflns_number_total             5609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2191.cif
_cod_data_source_block           I
_cod_database_code               2215295
_cod_database_fobs_code          2215295