Irbesartan Crystal Form B
Böcskei, Zsolt; Simon, Kálmán; Rao, Renée; Caron, Antoine; Rodger, Charles A.; Bauer, Michel; Acta Crystallographica Section C 54 (1998) 808–810; doi:10.1107/S0108270197019884

data_2007383
_publ_section_title
;
 Irbesartan Crystal Form B
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              808
_journal_page_last               810
_journal_paper_doi               10.1107/S0108270197019884
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C25 H28 N6 O'
_chemical_formula_sum            'C25 H28 N6 O'
_chemical_formula_weight         428.53
_chemical_name_common            Irbesartan
_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                90.75(4)
_cell_angle_beta                 105.24(4)
_cell_angle_gamma                112.92(3)
_cell_formula_units_Z            2
_cell_length_a                   11.170(5)
_cell_length_b                   12.181(4)
_cell_length_c                   9.366(4)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.6
_cell_measurement_theta_min      40.2
_cell_volume                     1122.9(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4509
_diffrn_reflns_theta_max         75.16
_diffrn_reflns_theta_min         3.97
_diffrn_standards_decay_%        1.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.387
_refine_ls_extinction_coef       0.0105(12)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.162
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.8048P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.204
_refine_ls_wR_factor_obs         .170
_reflns_number_observed          3624
_reflns_number_total             4312
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1039.cif
_cod_data_source_block           sr47436
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.8048P] 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^)+(0.0867P)^2^+0.8048P] 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        1122.9(8)
_cod_database_code               2007383