Tylophorine B benzene solvate
Wang, Qiguang; Xie, Liang; Zhai, Jianjun; Acta Crystallographica Section C 56 (2000) 197–198; doi:10.1107/S0108270199013499

data_2010686
_publ_section_title
;
 Tylophorine B benzene solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              197
_journal_page_last               198
_journal_paper_doi               10.1107/S0108270199013499
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C23 H25 N O3, C6 H6'
_chemical_formula_moiety         'C23 H25 N O3, C6 H6'
_chemical_formula_sum            'C29 H31 N O3'
_chemical_formula_weight         441.55
_chemical_name_common            'tylophorine-B benzene solvate'
_chemical_name_systematic
;
2,3,6 trimethoxy phenanthro [9,10:6',7'] indolizedine
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.67(3)
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                100.45(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3930(10)
_cell_length_b                   9.130(2)
_cell_length_c                   11.963(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     575.9(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN/PC (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .833
_diffrn_measured_fraction_theta_max .833
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .0094
_diffrn_reflns_limit_h_max       6
_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       -14
_diffrn_reflns_number            2510
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .479
_refine_diff_density_min         -.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          .077
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .028
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1522P)^2^+0.0106P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .193
_reflns_number_gt                1992
_reflns_number_total             2510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1256.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1522P)^2^+0.0106P] 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^)+(0.1522P)^2^+0.0106P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        575.8(2)
_cod_database_code               2010686