#------------------------------------------------------------------------------
#$Date: 2025-08-20 14:05:43 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301829 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/36/4063609.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_4063609
loop_
_publ_author_name
'Pan, Jun'
'Kampf, Jeff W.'
'Ashe, Arthur J.'
_publ_section_title
;
 Tricarbonylchromium Complexes of 1,2-Dihydro-1,2-benzazaborines
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              506
_journal_page_last               511
_journal_paper_doi               10.1021/om800383v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C8 H8 B N'
_chemical_formula_sum            'C8 H8 B N'
_chemical_formula_weight         128.96
_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                 114.745(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.980(3)
_cell_length_b                   5.813(3)
_cell_length_c                   8.245(4)
_cell_measurement_temperature    123(2)
_cell_volume                     347.3(3)
_computing_cell_refinement       'Bruker CELL_NOW'
_computing_data_collection       'Bruker SMART-1K'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9304
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

  Blessing, R. Acta Cryst. (1995) A51 33-38.

  Sheldrick, G.  TWINABS  (Version 1.05), Bruker Nonius scaling and

  corrections for twinned crystals University of Gottingen, Germany 2003.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             136
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0407
_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)+(0.0589P)²+0.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1102
_reflns_number_total             1358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800383v_si_004.cif
_cod_data_source_block           jpo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4063609
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
C1 C 0.46319(15) 0.10655(18) 0.51138(14) 0.0223(3) Uani 1 1 d . . .
C2 C 0.57249(15) 0.25085(18) 0.65363(14) 0.0248(3) Uani 0.75 1 d P A 1
H2 H 0.5228 0.3934 0.6691 0.030 Uiso 0.75 1 calc PR A 1
C3 C 0.74969(17) 0.1920(2) 0.77141(16) 0.0304(3) Uani 0.75 1 d P . 1
H3 H 0.8209 0.2924 0.8662 0.037 Uiso 0.75 1 calc PR . 1
N1A N 0.57249(15) 0.25085(18) 0.65363(14) 0.0248(3) Uani 0.25 1 d P A 2
H1A H 0.5264 0.3829 0.6680 0.030 Uiso 0.25 1 calc PR A 2
B1A B 0.74969(17) 0.1920(2) 0.77141(16) 0.0304(3) Uani 0.25 1 d P . 2
H1A1 H 0.8209 0.2924 0.8662 0.037 Uiso 0.25 1 calc PR . 2
N1 N 0.28248(15) 0.16797(19) 0.39253(14) 0.0274(3) Uani 0.25 1 d P A 1
H1 H 0.2370 0.2999 0.4080 0.033 Uiso 0.25 1 calc PR A 1
B1 B 0.17452(16) 0.0277(2) 0.25256(16) 0.0292(3) Uani 0.25 1 d P . 1
H1B H 0.0533 0.0731 0.1734 0.035 Uiso 0.25 1 calc PR . 1
C4 C 0.28248(15) 0.16797(19) 0.39253(14) 0.0274(3) Uani 0.75 1 d P A 2
H4A H 0.2334 0.3104 0.4092 0.033 Uiso 0.75 1 calc PR A 2
C5 C 0.17452(16) 0.0277(2) 0.25256(16) 0.0292(3) Uani 0.75 1 d P . 2
H5A H 0.0533 0.0731 0.1734 0.035 Uiso 0.75 1 calc PR . 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0301(6) 0.0184(5) 0.0231(6) 0.0023(4) 0.0159(5) -0.0003(4)
C2 0.0356(6) 0.0181(5) 0.0252(6) -0.0012(4) 0.0172(5) -0.0010(4)
C3 0.0359(7) 0.0309(7) 0.0256(6) -0.0036(5) 0.0140(5) -0.0066(5)
N1A 0.0356(6) 0.0181(5) 0.0252(6) -0.0012(4) 0.0172(5) -0.0010(4)
B1A 0.0359(7) 0.0309(7) 0.0256(6) -0.0036(5) 0.0140(5) -0.0066(5)
N1 0.0339(6) 0.0228(6) 0.0296(6) 0.0025(5) 0.0174(5) 0.0048(5)
B1 0.0276(6) 0.0325(7) 0.0261(7) 0.0029(5) 0.0100(5) 0.0012(5)
C4 0.0339(6) 0.0228(6) 0.0296(6) 0.0025(5) 0.0174(5) 0.0048(5)
C5 0.0276(6) 0.0325(7) 0.0261(7) 0.0029(5) 0.0100(5) 0.0012(5)
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'
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_3
C2 C1 N1 121.68(10) .
C2 C1 C1 118.97(13) 3_656
N1 C1 C1 119.34(12) 3_656
C3 C2 C1 122.18(10) .
C2 C3 B1 118.76(11) 3_656
B1 N1 C1 122.05(11) .
N1 B1 C3 118.70(11) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.4084(15) .
C1 N1 1.4087(16) .
C1 C1 1.417(2) 3_656
C2 C3 1.3822(17) .
C3 B1 1.4611(19) 3_656
N1 B1 1.3809(17) .
B1 C3 1.4611(19) 3_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139097176
