#------------------------------------------------------------------------------
#$Date: 2017-10-10 04:47:24 +0300 (Tue, 10 Oct 2017) $
#$Revision: 201870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/76/1547645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1547645
loop_
_publ_author_name
'Chai, Zhaofei'
'Wang, Can'
'Wang, Jinfeng'
'Liu, Fan'
'Xie, Yujun'
'Zhang, Yongzheng'
'Li, Jian-Rong Jeff'
'Li, Qianqian'
'Li, Zhen'
_publ_section_title
;
 Abnormal Room Temperature Phosphorescence of Purely Organic
 Boron-Containing Compounds: the Relationship between the Emissive
 Behavior and the Molecular Packing, and the Potential Related
 Applications
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC04098A
_journal_year                    2017
_chemical_formula_sum            'C6 H7 B O2'
_chemical_formula_weight         121.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.322(3)
_cell_length_b                   17.902(3)
_cell_length_c                   9.8089(17)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.91
_cell_volume                     2690.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  bruker
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8649
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.088
_refine_diff_density_rms         0.022
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_coef       0.0071(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2112
_reflns_number_total             2722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc04098a5.cif
_cod_data_source_block           6_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               1547645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.20895(12) 0.99500(10) 0.0785(2) 0.0481(4) Uani 1 1 d .
B2 B 0.99208(12) 0.13239(10) 0.03953(19) 0.0448(4) Uani 1 1 d .
C1 C 0.29561(11) 0.94989(9) 0.08144(19) 0.0516(4) Uani 1 1 d .
C2 C 0.35581(13) 0.96074(11) 0.1861(2) 0.0746(6) Uani 1 1 d .
H2 H 0.3436 0.9947 0.2553 0.090 Uiso 1 1 calc R
C3 C 0.43388(15) 0.92139(14) 0.1881(3) 0.0928(8) Uani 1 1 d .
H3 H 0.4736 0.9294 0.2583 0.111 Uiso 1 1 calc R
C4 C 0.45273(15) 0.87118(13) 0.0882(3) 0.0903(8) Uani 1 1 d .
H4 H 0.5055 0.8456 0.0895 0.108 Uiso 1 1 calc R
C5 C 0.39409(16) 0.85853(13) -0.0136(3) 0.0860(7) Uani 1 1 d .
H5 H 0.4063 0.8234 -0.0808 0.103 Uiso 1 1 calc R
C6 C 0.31676(14) 0.89775(11) -0.0172(2) 0.0692(5) Uani 1 1 d .
H6 H 0.2777 0.8889 -0.0879 0.083 Uiso 1 1 calc R
C7 C 0.91943(10) 0.19264(9) 0.03393(18) 0.0486(4) Uani 1 1 d .
C8 C 0.90142(12) 0.23067(10) -0.0864(2) 0.0641(5) Uani 1 1 d .
H8 H 0.9323 0.2182 -0.1647 0.077 Uiso 1 1 calc R
C9 C 0.83930(15) 0.28621(12) -0.0935(3) 0.0805(6) Uani 1 1 d .
H9 H 0.8286 0.3105 -0.1756 0.097 Uiso 1 1 calc R
C10 C 0.79355(15) 0.30534(12) 0.0210(3) 0.0846(7) Uani 1 1 d .
H10 H 0.7515 0.3427 0.0169 0.101 Uiso 1 1 calc R
C11 C 0.80965(14) 0.26965(13) 0.1412(3) 0.0824(7) Uani 1 1 d .
H11 H 0.7787 0.2830 0.2191 0.099 Uiso 1 1 calc R
C12 C 0.87164(12) 0.21387(11) 0.1478(2) 0.0647(5) Uani 1 1 d .
H12 H 0.8817 0.1899 0.2305 0.078 Uiso 1 1 calc R
O1 O 0.16091(7) 1.00686(7) -0.03574(12) 0.0586(3) Uani 1 1 d .
H1 H 0.1883 0.9924 -0.1026 0.088 Uiso 1 1 calc R
O2 O 0.17829(8) 1.02693(7) 0.19490(11) 0.0595(3) Uani 1 1 d .
H2A H 0.1313 1.0472 0.1794 0.089 Uiso 1 1 calc R
O3 O 1.03242(8) 0.11116(7) -0.07883(11) 0.0575(3) Uani 1 1 d .
H3A H 1.0687 0.0787 -0.0622 0.086 Uiso 1 1 calc R
O4 O 1.02138(8) 0.09897(7) 0.15506(11) 0.0554(3) Uani 1 1 d .
H4A H 0.9956 0.1163 0.2211 0.083 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 B1 O2 116.09(14)
O1 B1 C1 124.04(16)
O2 B1 C1 119.85(16)
O4 B2 O3 115.86(14)
O4 B2 C7 124.98(15)
O3 B2 C7 119.14(15)
C6 C1 C2 117.03(17)
C6 C1 B1 122.54(16)
C2 C1 B1 120.43(16)
C3 C2 C1 120.7(2)
C4 C3 C2 120.5(2)
C3 C4 C5 119.9(2)
C4 C5 C6 120.1(2)
C5 C6 C1 121.8(2)
C12 C7 C8 116.37(16)
C12 C7 B2 122.70(16)
C8 C7 B2 120.88(16)
C9 C8 C7 122.2(2)
C10 C9 C8 119.5(2)
C11 C10 C9 120.01(19)
C10 C11 C12 120.3(2)
C11 C12 C7 121.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B1 O1 1.357(2)
B1 O2 1.360(2)
B1 C1 1.554(2)
B2 O4 1.358(2)
B2 O3 1.369(2)
B2 C7 1.551(2)
C1 C6 1.383(3)
C1 C2 1.394(3)
C2 C3 1.388(3)
C3 C4 1.361(4)
C4 C5 1.363(4)
C5 C6 1.378(3)
C7 C12 1.389(3)
C7 C8 1.390(3)
C8 C9 1.378(3)
C9 C10 1.367(4)
C10 C11 1.364(4)
C11 C12 1.380(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O3 0.82 2.01 2.7460(15) 148.9 8_645
O3 H3A O1 0.82 1.93 2.7460(17) 174.5 1_645
O2 H2A O4 0.82 1.94 2.7560(16) 175.9 1_465
O1 H1 O2 0.82 2.02 2.7235(16) 143.2 7_464
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 B1 C1 C6 -22.4(3)
O2 B1 C1 C6 159.28(18)
O1 B1 C1 C2 157.83(18)
O2 B1 C1 C2 -20.5(3)
C6 C1 C2 C3 1.1(3)
B1 C1 C2 C3 -179.1(2)
C1 C2 C3 C4 -0.4(4)
C2 C3 C4 C5 -1.0(4)
C3 C4 C5 C6 1.5(4)
C4 C5 C6 C1 -0.7(4)
C2 C1 C6 C5 -0.6(3)
B1 C1 C6 C5 179.60(19)
O4 B2 C7 C12 -5.6(3)
O3 B2 C7 C12 175.87(17)
O4 B2 C7 C8 171.64(16)
O3 B2 C7 C8 -6.9(2)
C12 C7 C8 C9 -0.4(3)
B2 C7 C8 C9 -177.80(17)
C7 C8 C9 C10 0.3(3)
C8 C9 C10 C11 0.1(4)
C9 C10 C11 C12 -0.4(4)
C10 C11 C12 C7 0.3(3)
C8 C7 C12 C11 0.1(3)
B2 C7 C12 C11 177.48(18)
