An OBONC five-membered heterocycle
Wolfgang Kliegel; Jörg Metge; Brian O. Patrick; Steven J. Rettig; James Trotter; Acta Crystallographica Section E 57 (2001) o1120–o1122; doi:10.1107/S1600536801018037

data_2200620
_publ_section_title
;
 An OBONC five-membered heterocycle
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1120
_journal_page_last               o1122
_journal_paper_doi               10.1107/S1600536801018037
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C30 H24 B N O3, C2 H6 O'
_chemical_formula_moiety         'C30 H24 B N O3, C2 H6 O'
_chemical_formula_sum            'C32 H30 B N O4'
_chemical_formula_weight         503.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.780(5)
_cell_angle_beta                 93.245(4)
_cell_angle_gamma                82.833(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5792(6)
_cell_length_b                   13.0972(8)
_cell_length_c                   9.0779(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      54.4
_cell_measurement_theta_min      43.8
_cell_volume                     1355.18(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992--1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5819
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.51
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        5.65
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .640
_exptl_absorpt_correction_T_max  .85
_exptl_absorpt_correction_T_min  .73
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .25
_refine_diff_density_max         .12
_refine_diff_density_min         -.14
_refine_ls_extinction_coef       3.12(3)e-5
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   .966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     374
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .069
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .02
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                3873
_reflns_number_total             5525
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C32 H30 B N O4 '
_cod_database_code               2200620