Structure of 6-fluoro-1,2,3,4,7,12-hexahydro-7-methyl-12-methylenebenz[<i>a</i>]anthracene
Gallucci, J. C.; Sharma, P. K.; Black, S. D.; Rinderle, S. J.; Witiak, D. T.; Acta Crystallographica Section C 49 (1993) 1868–1871; doi:10.1107/S0108270193003713

data_2001313
_publ_section_title
;Structure of
 6-fluoro-1,2,3,4,7,12-hexahydro-7-methyl-12-methylenebenz[<i>a</i>]anthracene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1868
_journal_page_last               1871
_journal_paper_doi               10.1107/S0108270193003713
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H19 F'
_chemical_formula_weight         278.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'Cromer & Waber (1974) (C and F); Stewart, Davidson & Simpson (1965) (H)'
_cell_angle_alpha                108.420(10)
_cell_angle_beta                 93.980(10)
_cell_angle_gamma                98.900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3150(10)
_cell_length_b                   11.1620(10)
_cell_length_c                   7.6570(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     740.28(15)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3592
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        'average decrease of 1.1% based on intensity'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       chunk
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       5.1E-6(5)
_refine_ls_extinction_method     'secondary extinction (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    'see below'
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1749
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1749
_reflns_number_total             3384
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            gr1009.cif
_cod_data_source_block           gr1009_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        740.2(2)
_cod_original_formula_sum        'C20 H19 F1'
_cod_database_code               2001313