#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203012.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_7203012
loop_
_publ_author_name
'Zhang, Hongyu'
'Zhang, Zuolun'
'Zhang, Jingying'
'Ye, Kaiqi'
'Gao, Hongze'
'Wang, Yue'
_publ_section_title
;
 Polymorphs and a pseudo-polymorphs based on a luminescent
 boron-containing compound: structural diversity arising from
 conformational isomers and noncovalent interactions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              951
_journal_paper_doi               10.1039/b708384j
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C27 H23 B Cl3 N O3'
_chemical_formula_weight         526.62
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.802(2)
_cell_length_b                   22.740(5)
_cell_length_c                   11.474(2)
_cell_measurement_reflns_used    9662
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.455
_cell_measurement_theta_min      1.775
_cell_volume                     2555.4(9)
_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 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1786
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5580
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8828
_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    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.0648
_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/[σ²(Fo²)+(0.0962P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                1755
_reflns_number_total             5580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708384j.txt
_cod_data_source_block           z1_Form_C
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3090(6) 0.3556(2) 0.1668(4) 0.0387(13) Uani 1 1 d . . .
O1 O 0.3114(3) 0.38453(12) 0.2806(2) 0.0470(8) Uani 1 1 d . . .
O2 O 0.4415(3) 0.36874(12) 0.1215(2) 0.0438(8) Uani 1 1 d . . .
O3 O -0.1404(4) 0.43131(15) -0.1359(3) 0.0696(10) Uani 1 1 d . . .
N1 N 0.3030(3) 0.28605(14) 0.1921(2) 0.0354(8) Uani 1 1 d . . .
C1 C 0.2171(5) 0.36809(19) 0.3548(3) 0.0432(11) Uani 1 1 d . . .
C2 C 0.1672(5) 0.4090(2) 0.4329(4) 0.0550(13) Uani 1 1 d . . .
H2 H 0.2024 0.4470 0.4353 0.066 Uiso 1 1 calc R . .
C3 C 0.0658(6) 0.3931(3) 0.5064(4) 0.0687(17) Uani 1 1 d . . .
H3 H 0.0326 0.4210 0.5574 0.082 Uiso 1 1 calc R . .
C4 C 0.0125(6) 0.3373(2) 0.5066(4) 0.0578(14) Uani 1 1 d . . .
C5 C 0.0628(5) 0.2961(2) 0.4309(3) 0.0516(13) Uani 1 1 d . . .
H5 H 0.0273 0.2582 0.4300 0.062 Uiso 1 1 calc R . .
C6 C 0.1671(5) 0.31081(19) 0.3551(3) 0.0444(12) Uani 1 1 d . . .
C7 C 0.2278(4) 0.26625(18) 0.2808(3) 0.0385(11) Uani 1 1 d . . .
C8 C 0.2152(5) 0.20660(19) 0.2983(3) 0.0458(12) Uani 1 1 d . . .
H8 H 0.1617 0.1927 0.3575 0.055 Uiso 1 1 calc R . .
C9 C 0.2823(6) 0.1672(2) 0.2279(4) 0.0595(15) Uani 1 1 d . . .
H9 H 0.2744 0.1269 0.2401 0.071 Uiso 1 1 calc R . .
C10 C 0.3594(5) 0.18782(19) 0.1414(3) 0.0461(12) Uani 1 1 d . . .
H10 H 0.4051 0.1616 0.0946 0.055 Uiso 1 1 calc R . .
C11 C 0.3703(5) 0.24815(18) 0.1223(3) 0.0394(11) Uani 1 1 d . . .
C12 C 0.4558(5) 0.27363(19) 0.0324(3) 0.0405(11) Uani 1 1 d . . .
C13 C 0.5140(5) 0.2391(2) -0.0531(3) 0.0455(12) Uani 1 1 d . . .
H13 H 0.4903 0.1996 -0.0586 0.055 Uiso 1 1 calc R . .
C14 C 0.6058(5) 0.2617(2) -0.1300(3) 0.0487(12) Uani 1 1 d . . .
C15 C 0.6315(5) 0.3218(2) -0.1244(4) 0.0528(13) Uani 1 1 d . . .
H15 H 0.6885 0.3386 -0.1780 0.063 Uiso 1 1 calc R . .
C16 C 0.5752(5) 0.3569(2) -0.0425(4) 0.0488(12) Uani 1 1 d . . .
H16 H 0.5953 0.3969 -0.0405 0.059 Uiso 1 1 calc R . .
C17 C 0.4899(5) 0.33374(19) 0.0363(3) 0.0414(11) Uani 1 1 d . . .
C18 C 0.1861(5) 0.37407(17) 0.0808(3) 0.0365(10) Uani 1 1 d . . .
C19 C 0.0565(5) 0.35118(19) 0.0825(3) 0.0470(12) Uani 1 1 d . . .
H19 H 0.0399 0.3209 0.1344 0.056 Uiso 1 1 calc R . .
C20 C -0.0504(5) 0.3710(2) 0.0108(4) 0.0545(13) Uani 1 1 d . . .
H20 H -0.1370 0.3547 0.0163 0.065 Uiso 1 1 calc R . .
C21 C -0.0281(5) 0.4148(2) -0.0689(4) 0.0461(12) Uani 1 1 d . . .
C22 C 0.0985(6) 0.43874(19) -0.0758(4) 0.0494(12) Uani 1 1 d . . .
H22 H 0.1145 0.4685 -0.1292 0.059 Uiso 1 1 calc R . .
C23 C 0.2029(5) 0.41829(18) -0.0023(3) 0.0456(12) Uani 1 1 d . . .
H23 H 0.2892 0.4348 -0.0083 0.055 Uiso 1 1 calc R . .
C24 C -0.1261(6) 0.4780(2) -0.2162(4) 0.0692(16) Uani 1 1 d . . .
H24A H -0.0899 0.5119 -0.1760 0.104 Uiso 1 1 calc R . .
H24B H -0.2137 0.4874 -0.2519 0.104 Uiso 1 1 calc R . .
H24C H -0.0650 0.4663 -0.2753 0.104 Uiso 1 1 calc R . .
C25 C -0.0978(6) 0.3204(3) 0.5868(4) 0.0830(19) Uani 1 1 d . . .
H25A H -0.0700 0.3304 0.6655 0.124 Uiso 1 1 calc R . .
H25B H -0.1140 0.2789 0.5814 0.124 Uiso 1 1 calc R . .
H25C H -0.1801 0.3413 0.5649 0.124 Uiso 1 1 calc R . .
C26 C 0.6774(6) 0.2226(2) -0.2148(4) 0.0651(15) Uani 1 1 d . . .
H26A H 0.6805 0.2419 -0.2890 0.098 Uiso 1 1 calc R . .
H26B H 0.6285 0.1862 -0.2237 0.098 Uiso 1 1 calc R . .
H26C H 0.7687 0.2148 -0.1855 0.098 Uiso 1 1 calc R . .
C27 C 0.3855(7) 0.5515(2) 0.6956(4) 0.0776(18) Uani 1 1 d . . .
H27 H 0.4496 0.5797 0.7321 0.093 Uiso 1 1 calc R . .
Cl1 Cl 0.2280(3) 0.56579(11) 0.7466(3) 0.1816(13) Uani 1 1 d . . .
Cl2 Cl 0.3889(3) 0.56137(10) 0.54620(17) 0.1579(11) Uani 1 1 d . . .
Cl3 Cl 0.4409(3) 0.48137(8) 0.7348(2) 0.1359(9) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 B1 O1 104.2(3) . . ?
O2 B1 C18 113.1(3) . . ?
O1 B1 C18 115.0(4) . . ?
O2 B1 N1 107.8(4) . . ?
O1 B1 N1 106.3(3) . . ?
C18 B1 N1 109.9(3) . . ?
C1 O1 B1 117.2(3) . . ?
C17 O2 B1 118.8(3) . . ?
C21 O3 C24 118.2(4) . . ?
C7 N1 C11 121.4(3) . . ?
C7 N1 B1 119.1(3) . . ?
C11 N1 B1 119.5(3) . . ?
O1 C1 C6 121.1(4) . . ?
O1 C1 C2 119.5(4) . . ?
C6 C1 C2 119.4(4) . . ?
C3 C2 C1 119.9(5) . . ?
C4 C3 C2 121.9(5) . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 C25 121.5(5) . . ?
C5 C4 C25 119.9(5) . . ?
C4 C5 C6 120.9(5) . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 C7 119.7(4) . . ?
C5 C6 C7 121.1(4) . . ?
N1 C7 C8 119.4(4) . . ?
N1 C7 C6 116.9(4) . . ?
C8 C7 C6 123.8(4) . . ?
C7 C8 C9 120.2(4) . . ?
C10 C9 C8 119.6(4) . . ?
C9 C10 C11 120.3(4) . . ?
N1 C11 C10 119.1(4) . . ?
N1 C11 C12 117.7(4) . . ?
C10 C11 C12 123.2(4) . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 C11 122.1(4) . . ?
C17 C12 C11 120.1(4) . . ?
C14 C13 C12 122.3(4) . . ?
C13 C14 C15 117.1(4) . . ?
C13 C14 C26 121.5(5) . . ?
C15 C14 C26 121.3(4) . . ?
C16 C15 C14 121.9(4) . . ?
C17 C16 C15 120.4(4) . . ?
O2 C17 C16 119.5(4) . . ?
O2 C17 C12 120.1(4) . . ?
C16 C17 C12 120.4(4) . . ?
C19 C18 C23 114.6(4) . . ?
C19 C18 B1 124.9(4) . . ?
C23 C18 B1 120.5(4) . . ?
C18 C19 C20 123.2(4) . . ?
C21 C20 C19 119.6(5) . . ?
C22 C21 O3 124.9(4) . . ?
C22 C21 C20 119.9(4) . . ?
O3 C21 C20 115.2(5) . . ?
C21 C22 C23 119.1(4) . . ?
C22 C23 C18 123.6(5) . . ?
Cl1 C27 Cl2 111.7(4) . . ?
Cl1 C27 Cl3 111.3(3) . . ?
Cl2 C27 Cl3 111.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O2 1.449(6) . ?
B1 O1 1.461(5) . ?
B1 C18 1.582(6) . ?
B1 N1 1.610(6) . ?
O1 C1 1.335(5) . ?
O2 C17 1.361(5) . ?
O3 C21 1.369(5) . ?
O3 C24 1.416(5) . ?
N1 C7 1.358(5) . ?
N1 C11 1.365(5) . ?
C1 C6 1.392(6) . ?
C1 C2 1.394(6) . ?
C2 C3 1.378(7) . ?
C3 C4 1.373(7) . ?
C4 C5 1.381(6) . ?
C4 C25 1.497(7) . ?
C5 C6 1.410(6) . ?
C6 C7 1.465(6) . ?
C7 C8 1.378(6) . ?
C8 C9 1.390(6) . ?
C9 C10 1.355(6) . ?
C10 C11 1.394(6) . ?
C11 C12 1.473(6) . ?
C12 C13 1.396(6) . ?
C12 C17 1.407(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.390(7) . ?
C14 C26 1.512(6) . ?
C15 C16 1.366(6) . ?
C16 C17 1.361(6) . ?
C18 C19 1.374(6) . ?
C18 C23 1.400(5) . ?
C19 C20 1.381(6) . ?
C20 C21 1.376(6) . ?
C21 C22 1.360(6) . ?
C22 C23 1.380(6) . ?
C27 Cl1 1.705(6) . ?
C27 Cl2 1.730(5) . ?
C27 Cl3 1.738(6) . ?
