Subporphyrinato Boron(III) Hydrides.
Tsurumaki, Eiji; Sung, Jooyoung; Kim, Dongho; Osuka, Atsuhiro; Journal of the American Chemical Society 137 (2015) 1056–1059; doi:10.1021/ja5126269

data_4123266
_publ_section_title
;
 Subporphyrinato Boron(III) Hydrides.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1056
_journal_page_last               1059
_journal_paper_doi               10.1021/ja5126269
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C48 H44 B N3 O'
_chemical_formula_sum            'C48 H44 B N3 O'
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; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 74.45(3)
_cell_angle_gamma                83.50(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0454(19)
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_cell_measurement_reflns_used    1859
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0254
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_diffrn_reflns_limit_l_min       -18
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_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.31
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6053
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_refine_ls_R_factor_all          0.0510
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+1.2435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                5616
_reflns_number_total             6053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5126269_si_006.cif
_cod_data_source_block           40902tsu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4123265--4123269.cif.
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_cod_original_cell_volume        1786.8(6)
_cod_database_code               4123266