Synthesis, Structures, and Luminescent Properties of Phenol−Pyridyl Boron Complexes
Zhang, Hongyu; Huo, Cheng; Ye, Kaiqi; Zhang, Peng; Tian, Wenjing; Wang, Yue; Inorganic Chemistry 45 (2006) 2788–2794; doi:10.1021/ic051881j

data_4331924
_publ_section_title
;
 Synthesis, Structures, and Luminescent Properties of
 Phenol&#x2212;Pyridyl Boron Complexes
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2788
_journal_page_last               2794
_journal_paper_doi               10.1021/ic051881j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C27 H18 B N O2'
_chemical_formula_weight         399.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 108.50(3)
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_cell_length_c                   10.260(2)
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_cell_volume                     4000.9(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'Omega scan'
_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  0.054602
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8084
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995) Progrom for Absorption Correcttion.
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
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_refine_diff_density_max         0.209
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_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                2402
_reflns_number_total             8247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051881jsup1.cif
_cod_data_source_block           b1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_cell_volume        4000.9(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4331924