Packing considerations of 10-oxa-9-boraphenanthrene derivatives
Budanow, Alexandra; Sinke, Tanja; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section C 70 (2014) 662–667; doi:10.1107/S205322961401290X

data_2019587
_publ_section_title
;
 Packing considerations of 10-oxa-9-boraphenanthrene derivatives
;
_journal_coeditor_code           SK3550
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              662
_journal_page_last               667
_journal_paper_doi               10.1107/S205322961401290X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H9 B O2'
_chemical_formula_moiety         'C12 H9 B O2'
_chemical_formula_sum            'C12 H9 B O2'
_chemical_formula_weight         196.00
_chemical_name_systematic
;
10-oxa-9-boraphenanthren-9-ol
;
_space_group_IT_number           33
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_symmetry_space_group_name_Hall  'P 2c -2n'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   5.1497(3)
_cell_length_c                   24.580(2)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.2
_cell_volume                     1867.7(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material
'publCIF (Westrip, 2010), SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.26
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                1247
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_reflns_threshold_expression     I>2\s(I)
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'Adding full bibliography for 2019586--2019589.cif.'
_cod_database_code               2019587
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