#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:43:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178531 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/36/4063607.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_4063607
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         'C17 H12 B Cr N O3'
_chemical_formula_sum            'C17 H12 B Cr N O3'
_chemical_formula_weight         341.09
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8163(16)
_cell_length_b                   10.9188(14)
_cell_length_c                   12.0946(16)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.85
_cell_volume                     1513.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15374
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 'Blessing, R. Acta Cryst. (1995) A51 33-38'

 'Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area

  detector absorption and other corrections, University of

  Gottingen, Germany 2003

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0304
_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)+(0.0506P)²+0.6421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3309
_reflns_number_total             3762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800383v_si_002.cif
_cod_data_source_block           jph
_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)/n
_cod_database_code               4063607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N1 N 0.65945(10) 0.06931(11) 0.54567(10) 0.0228(2) Uani 1 1 d .
H1A H 0.7011 0.0209 0.5128 0.027 Uiso 1 1 calc R
Cr1 Cr 0.612690(18) 0.248882(17) 0.228043(17) 0.01910(8) Uani 1 1 d .
B1 B 0.56672(13) 0.13650(14) 0.47425(13) 0.0228(3) Uani 1 1 d .
C1 C 0.68853(12) 0.07525(12) 0.66411(11) 0.0225(3) Uani 1 1 d .
C2 C 0.78068(13) 0.00537(14) 0.72960(13) 0.0279(3) Uani 1 1 d .
H2A H 0.8253 -0.0459 0.6929 0.033 Uiso 1 1 calc R
C3 C 0.80658(13) 0.01105(14) 0.84740(13) 0.0304(3) Uani 1 1 d .
H3A H 0.8684 -0.0372 0.8912 0.036 Uiso 1 1 calc R
C4 C 0.74255(13) 0.08729(14) 0.90251(12) 0.0300(3) Uani 1 1 d .
H4A H 0.7607 0.0909 0.9834 0.036 Uiso 1 1 calc R
C5 C 0.65291(13) 0.15709(14) 0.83851(12) 0.0284(3) Uani 1 1 d .
H5A H 0.6100 0.2093 0.8762 0.034 Uiso 1 1 calc R
C6 C 0.62367(12) 0.15264(13) 0.71849(11) 0.0240(3) Uani 1 1 d .
C7 C 0.52877(14) 0.22382(14) 0.65164(13) 0.0297(3) Uani 1 1 d .
H7A H 0.4860 0.2757 0.6898 0.036 Uiso 1 1 calc R
C8 C 0.49827(14) 0.21935(15) 0.53619(13) 0.0295(3) Uani 1 1 d .
H8A H 0.4351 0.2672 0.4943 0.035 Uiso 1 1 calc R
C9 C 0.54014(11) 0.12500(12) 0.34045(11) 0.0218(3) Uani 1 1 d .
C10 C 0.61084(12) 0.05656(13) 0.28390(12) 0.0237(3) Uani 1 1 d .
H10A H 0.6850 0.0206 0.3306 0.028 Uiso 1 1 calc R
C11 C 0.59247(13) 0.05668(12) 0.16393(12) 0.0249(3) Uani 1 1 d .
H11A H 0.6526 0.0203 0.1281 0.030 Uiso 1 1 calc R
C12 C 0.50204(12) 0.12848(13) 0.09788(12) 0.0257(3) Uani 1 1 d .
H12A H 0.4985 0.1424 0.0154 0.031 Uiso 1 1 calc R
C13 C 0.42737(12) 0.19515(13) 0.15022(12) 0.0261(3) Uani 1 1 d .
H13A H 0.3722 0.2564 0.1048 0.031 Uiso 1 1 calc R
C14 C 0.44776(12) 0.19411(13) 0.26986(12) 0.0242(3) Uani 1 1 d .
H14A H 0.4064 0.2558 0.3068 0.029 Uiso 1 1 calc R
C15 C 0.59950(13) 0.39823(14) 0.29552(13) 0.0293(3) Uani 1 1 d .
C16 C 0.64709(16) 0.33292(16) 0.10968(13) 0.0379(4) Uani 1 1 d .
C17 C 0.76851(14) 0.24642(13) 0.30345(14) 0.0289(3) Uani 1 1 d .
O1 O 0.59397(12) 0.49199(11) 0.33712(13) 0.0480(3) Uani 1 1 d .
O2 O 0.66792(15) 0.38796(15) 0.03512(10) 0.0619(5) Uani 1 1 d .
O3 O 0.86521(11) 0.24300(12) 0.35308(13) 0.0440(3) 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'
Cr Cr 0.3209 0.6236 '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
C1 N1 B1 124.15(12)
C16 Cr1 C17 90.48(8)
C16 Cr1 C15 87.81(7)
C17 Cr1 C15 88.64(6)
C16 Cr1 C10 137.55(7)
C17 Cr1 C10 85.31(6)
C15 Cr1 C10 134.14(6)
C16 Cr1 C14 133.77(7)
C17 Cr1 C14 135.38(6)
C15 Cr1 C14 87.91(6)
C10 Cr1 C14 66.28(5)
C16 Cr1 C12 86.96(6)
C17 Cr1 C12 133.40(6)
C15 Cr1 C12 137.63(6)
C10 Cr1 C12 66.72(5)
C14 Cr1 C12 66.56(5)
C16 Cr1 C11 103.04(6)
C17 Cr1 C11 99.64(6)
C15 Cr1 C11 166.20(6)
C10 Cr1 C11 37.15(5)
C14 Cr1 C11 78.44(5)
C12 Cr1 C11 36.88(5)
C16 Cr1 C9 166.72(6)
C17 Cr1 C9 100.11(6)
C15 Cr1 C9 100.34(6)
C10 Cr1 C9 37.18(5)
C14 Cr1 C9 37.43(5)
C12 Cr1 C9 79.95(5)
C11 Cr1 C9 67.48(5)
C16 Cr1 C13 100.61(6)
C17 Cr1 C13 163.57(6)
C15 Cr1 C13 103.74(6)
C10 Cr1 C13 78.32(5)
C14 Cr1 C13 36.86(5)
C12 Cr1 C13 36.83(5)
C11 Cr1 C13 66.22(5)
C9 Cr1 C13 67.40(5)
N1 B1 C8 115.45(12)
N1 B1 C9 120.87(12)
C8 B1 C9 123.68(13)
N1 C1 C2 121.18(12)
N1 C1 C6 118.93(12)
C2 C1 C6 119.89(13)
C3 C2 C1 120.14(14)
C2 C3 C4 120.54(14)
C5 C4 C3 119.49(14)
C4 C5 C6 121.38(14)
C1 C6 C5 118.55(13)
C1 C6 C7 120.01(13)
C5 C6 C7 121.43(13)
C8 C7 C6 122.26(13)
C7 C8 B1 119.19(13)
C10 C9 C14 116.47(12)
C10 C9 B1 123.03(12)
C14 C9 B1 120.25(12)
C10 C9 Cr1 70.47(8)
C14 C9 Cr1 70.52(7)
B1 C9 Cr1 124.55(9)
C11 C10 C9 122.34(13)
C11 C10 Cr1 72.28(8)
C9 C10 Cr1 72.36(8)
C12 C11 C10 119.23(13)
C12 C11 Cr1 71.02(8)
C10 C11 Cr1 70.57(7)
C11 C12 C13 120.37(13)
C11 C12 Cr1 72.10(8)
C13 C12 Cr1 72.52(8)
C14 C13 C12 119.31(13)
C14 C13 Cr1 70.50(8)
C12 C13 Cr1 70.65(8)
C13 C14 C9 122.22(13)
C13 C14 Cr1 72.65(8)
C9 C14 Cr1 72.05(7)
O1 C15 Cr1 178.30(14)
O2 C16 Cr1 178.82(19)
O3 C17 Cr1 178.06(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.3906(17)
N1 B1 1.4220(19)
Cr1 C16 1.8279(16)
Cr1 C17 1.8443(17)
Cr1 C15 1.8471(15)
Cr1 C10 2.2076(14)
Cr1 C14 2.2121(13)
Cr1 C12 2.2158(13)
Cr1 C11 2.2298(14)
Cr1 C9 2.2322(13)
Cr1 C13 2.2400(14)
B1 C8 1.526(2)
B1 C9 1.576(2)
C1 C2 1.405(2)
C1 C6 1.4073(19)
C2 C3 1.384(2)
C3 C4 1.399(2)
C4 C5 1.379(2)
C5 C6 1.4084(19)
C6 C7 1.439(2)
C7 C8 1.355(2)
C9 C10 1.4155(19)
C9 C14 1.4263(19)
C10 C11 1.4137(19)
C11 C12 1.406(2)
C12 C13 1.408(2)
C13 C14 1.4076(19)
C15 O1 1.1495(19)
C16 O2 1.159(2)
C17 O3 1.154(2)
