7α,15α-Dibromo-8,16-diphenyl-6,7,14,15-tetrahydro-6α,14α-epithiocycloocta[1,2-<i>b</i>:5,6-<i>b</i>']diquinoline deuterochloroform solvate
Chan, Isa Y. H.; Bishop, Roger; Craig, Donald C.; Bhadbhade, Mohan M.; Scudder, Marcia L.; Acta Crystallographica Section E 65 (2009) o2253–; doi:10.1107/S1600536809032978

data_2223069
_publ_section_title
;7\a,15\a-Dibromo-8,16-diphenyl-6,7,14,15-tetrahydro-6\a,14\a-epithiocycloocta[1,2-<i>b</i>:5,6-<i>b</i>']diquinoline
 deuterochloroform solvate
;
_journal_coeditor_code           HB5037
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2253
_journal_paper_doi               10.1107/S1600536809032978
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H22 Br2 N2 S, C D Cl3'
_chemical_formula_moiety         'C34 H22 Br2 N2 S, C D Cl3'
_chemical_formula_sum            'C35 H22 Br2 Cl3 D N2 S'
_chemical_formula_weight         770.81
_chemical_name_systematic
;
7\a,15\a-Dibromo-8,16-diphenyl-6,7,14,15-tetrahydro-6\a,14\a-
epithiocycloocta[1,2-<i>b</i>:5,6-<i>b</i>']diquinoline deuterochloroform
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.88(3)
_cell_angle_beta                 99.43(3)
_cell_angle_gamma                92.50(3)
_cell_formula_units_Z            2
_cell_length_a                   10.161(4)
_cell_length_b                   10.246(5)
_cell_length_c                   15.868(6)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11.00
_cell_measurement_theta_min      10.00
_cell_volume                     1623.4(12)
_computing_cell_refinement       'CAD-4 Manual (Schagen <i>et al.</i>,  1989)'
_computing_data_collection       'CAD-4 Manual (Schagen <i>et al.</i>,  1989)'
_computing_data_reduction        'CAD-4 Manual (Schagen <i>et al.</i>,  1989)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CrystalMaker (CrystalMaker, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5894
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     436
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4210
_reflns_number_total             5692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' 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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' 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_formula_sum        'C35 H22 Br2 Cl3 D1 N2 S'
_cod_database_code               2223069
_cod_database_fobs_code          2223069