4-Benzyl-2,9-bis(phenylsulfonyl)-1,2,3,4-tetrahydro-9<i>H</i>-β-carboline
Govindasamy, Lakashmanan; Velmurugan, D.; Ravikumar, K.; Mohanakrishnan, A. K.; Acta Crystallographica Section C 54 (1998) 277–279; doi:10.1107/S0108270197011268

data_2007031
_publ_section_title
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 4-Benzyl-2,9-bis(phenylsulfonyl)-1,2,3,4-tetrahydro-9<i>H</i>-\b-carboline
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              277
_journal_page_last               279
_journal_paper_doi               10.1107/S0108270197011268
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C30 H26 N2 O4 S2'
_chemical_formula_sum            'C30 H26 N2 O4 S2'
_chemical_formula_weight         542.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                84.80(2)
_cell_angle_beta                 67.94(2)
_cell_angle_gamma                82.65(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1840(10)
_cell_length_b                   10.9410(10)
_cell_length_c                   13.4410(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     1375.1(3)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXL93 and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3870
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Transparent rectangular'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   0.997
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      0.997
_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_obs          .061
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.192
_refine_ls_wR_factor_obs         .143
_reflns_number_observed          2018
_reflns_number_total             3618
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pt1051.cif
_cod_data_source_block           pt1051
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1P)^2^] where P =
(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1375.1(2)
_cod_database_code               2007031