#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:01:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178709 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/20/4082019.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_4082019
loop_
_publ_author_name
'Wang, Xiufang'
'Peng, Weijie'
'Cui, Peng'
'Leng, Xuebing'
'Xia, Wei'
'Chen, Yaofeng'
_publ_section_title
;
 Synthesis and Catalytic Activity of Amido-Boratabenzene Complexes of
 Rare-Earth Metals and Zirconium and Chromium
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6166
_journal_paper_doi               10.1021/om400893c
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C19 H28 B Cl2 Cr N2'
_chemical_formula_weight         418.14
_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                 93.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2938(11)
_cell_length_b                   18.1574(19)
_cell_length_c                   11.1300(12)
_cell_measurement_temperature    133(2)
_cell_volume                     2075.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19528
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0316
_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)+(0.0347P)²+0.6060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                4825
_reflns_number_total             6057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400893c_si_002.cif
_cod_data_source_block           mo_dm11629_0m
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4082019
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
Cr1 Cr 0.62809(2) 0.085158(12) 0.77151(2) 0.01462(6) Uani 1 1 d .
Cl1 Cl 0.50584(4) 0.11764(2) 0.92670(3) 0.02230(9) Uani 1 1 d .
Cl2 Cl 0.46831(4) 0.10362(2) 0.62195(4) 0.02325(9) Uani 1 1 d .
N1 N 0.92121(12) 0.12393(7) 0.73524(12) 0.0199(3) Uani 1 1 d .
N2 N 0.72599(12) 0.18163(7) 0.75321(11) 0.0166(2) Uani 1 1 d .
B1 B 0.84391(16) 0.05576(9) 0.75623(16) 0.0183(3) Uani 1 1 d .
C5 C 0.76432(15) 0.01850(8) 0.65497(14) 0.0199(3) Uani 1 1 d .
H5 H 0.7749 0.0340 0.5700 0.024 Uiso 1 1 calc R
C4 C 0.66345(16) -0.02989(8) 0.67977(15) 0.0220(3) Uani 1 1 d .
H4 H 0.6015 -0.0465 0.6120 0.026 Uiso 1 1 calc R
C3 C 0.63136(15) -0.04264(8) 0.79892(15) 0.0225(3) Uani 1 1 d .
H3 H 0.5483 -0.0688 0.8132 0.027 Uiso 1 1 calc R
C2 C 0.70599(15) -0.01285(8) 0.89768(14) 0.0211(3) Uani 1 1 d .
H2 H 0.6724 -0.0173 0.9796 0.025 Uiso 1 1 calc R
C1 C 0.80805(15) 0.03599(8) 0.88192(14) 0.0195(3) Uani 1 1 d .
H1 H 0.8483 0.0636 0.9527 0.023 Uiso 1 1 calc R
C8 C 1.06231(15) 0.11923(9) 0.71655(15) 0.0229(3) Uani 1 1 d .
H8 H 1.0939 0.1694 0.6959 0.027 Uiso 1 1 calc R
C9 C 1.13702(18) 0.09390(12) 0.83068(18) 0.0350(4) Uani 1 1 d .
H9A H 1.1217 0.1282 0.8962 0.053 Uiso 1 1 calc R
H9B H 1.2302 0.0925 0.8179 0.053 Uiso 1 1 calc R
H9C H 1.1076 0.0446 0.8520 0.053 Uiso 1 1 calc R
C10 C 1.08363(18) 0.06815(12) 0.61234(18) 0.0364(4) Uani 1 1 d .
H10A H 1.0583 0.0180 0.6332 0.055 Uiso 1 1 calc R
H10B H 1.1758 0.0688 0.5955 0.055 Uiso 1 1 calc R
H10C H 1.0306 0.0846 0.5409 0.055 Uiso 1 1 calc R
C6 C 0.85309(15) 0.18662(8) 0.73903(13) 0.0188(3) Uani 1 1 d .
C7 C 0.92440(17) 0.25845(9) 0.72598(18) 0.0284(4) Uani 1 1 d .
H7A H 0.9546 0.2620 0.6446 0.043 Uiso 1 1 calc R
H7B H 0.9994 0.2605 0.7851 0.043 Uiso 1 1 calc R
H7C H 0.8656 0.2996 0.7398 0.043 Uiso 1 1 calc R
C11 C 0.63997(15) 0.24784(8) 0.75776(14) 0.0204(3) Uani 1 1 d .
H11 H 0.5509 0.2271 0.7653 0.025 Uiso 1 1 calc R
C12 C 0.62788(17) 0.29228(9) 0.64067(16) 0.0279(4) Uani 1 1 d .
H12A H 0.7118 0.3152 0.6272 0.042 Uiso 1 1 calc R
H12B H 0.5617 0.3306 0.6466 0.042 Uiso 1 1 calc R
H12C H 0.6024 0.2594 0.5732 0.042 Uiso 1 1 calc R
C13 C 0.66619(19) 0.29417(9) 0.87160(17) 0.0317(4) Uani 1 1 d .
H13A H 0.6593 0.2630 0.9428 0.048 Uiso 1 1 calc R
H13B H 0.6021 0.3341 0.8724 0.048 Uiso 1 1 calc R
H13C H 0.7540 0.3151 0.8726 0.048 Uiso 1 1 calc R
C14 C 0.20910(18) 0.39826(10) 0.71065(17) 0.0304(4) Uani 1 1 d .
H14 H 0.1837 0.4388 0.6605 0.036 Uiso 1 1 calc R
C15 C 0.25808(18) 0.33540(11) 0.66085(17) 0.0321(4) Uani 1 1 d .
H15 H 0.2652 0.3326 0.5763 0.039 Uiso 1 1 calc R
C16 C 0.29686(16) 0.27649(10) 0.73335(18) 0.0312(4) Uani 1 1 d .
H16 H 0.3306 0.2333 0.6988 0.037 Uiso 1 1 calc R
C17 C 0.28635(17) 0.28066(10) 0.85626(17) 0.0304(4) Uani 1 1 d .
H17 H 0.3140 0.2405 0.9064 0.036 Uiso 1 1 calc R
C18 C 0.23569(18) 0.34327(10) 0.90647(16) 0.0286(4) Uani 1 1 d .
H18 H 0.2275 0.3457 0.9909 0.034 Uiso 1 1 calc R
C19 C 0.19689(17) 0.40239(9) 0.83392(17) 0.0281(4) Uani 1 1 d .
H19 H 0.1622 0.4454 0.8683 0.034 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
N2 Cr1 Cl2 97.90(4)
N2 Cr1 Cl1 98.95(4)
Cl2 Cr1 Cl1 96.129(18)
N2 Cr1 B1 72.88(5)
Cl2 Cr1 B1 129.10(5)
Cl1 Cr1 B1 134.47(5)
N2 Cr1 C5 94.05(5)
Cl2 Cr1 C5 95.85(4)
Cl1 Cr1 C5 160.91(4)
B1 Cr1 C5 38.10(6)
N2 Cr1 C1 90.08(5)
Cl2 Cr1 C1 161.42(4)
Cl1 Cr1 C1 99.18(4)
B1 Cr1 C1 38.16(6)
C5 Cr1 C1 66.73(6)
N2 Cr1 C3 149.59(5)
Cl2 Cr1 C3 104.11(4)
Cl1 Cr1 C3 99.28(4)
B1 Cr1 C3 76.97(6)
C5 Cr1 C3 63.32(5)
C1 Cr1 C3 63.09(5)
N2 Cr1 C4 128.63(5)
Cl2 Cr1 C4 86.53(4)
Cl1 Cr1 C4 131.61(4)
B1 Cr1 C4 65.50(6)
C5 Cr1 C4 34.84(5)
C1 Cr1 C4 75.45(6)
C3 Cr1 C4 34.82(6)
N2 Cr1 C2 123.68(5)
Cl2 Cr1 C2 137.65(4)
Cl1 Cr1 C2 85.83(4)
B1 Cr1 C2 65.24(6)
C5 Cr1 C2 75.31(5)
C1 Cr1 C2 34.51(5)
C3 Cr1 C2 34.69(6)
C4 Cr1 C2 62.42(6)
C6 N1 C8 124.96(13)
C6 N1 B1 114.35(12)
C8 N1 B1 120.65(12)
C6 N2 C11 122.55(12)
C6 N2 Cr1 124.54(10)
C11 N2 Cr1 112.92(9)
N1 B1 C5 121.43(14)
N1 B1 C1 120.38(14)
C5 B1 C1 115.45(14)
N1 B1 Cr1 110.21(10)
C5 B1 Cr1 71.44(8)
C1 B1 Cr1 71.88(8)
C4 C5 B1 120.39(14)
C4 C5 Cr1 74.46(9)
B1 C5 Cr1 70.47(8)
C4 C5 H5 119.5
B1 C5 H5 119.5
Cr1 C5 H5 119.5
C5 C4 C3 120.90(15)
C5 C4 Cr1 70.70(8)
C3 C4 Cr1 71.66(9)
C5 C4 H4 118.8
C3 C4 H4 118.8
Cr1 C4 H4 118.8
C2 C3 C4 121.50(14)
C2 C3 Cr1 73.89(9)
C4 C3 Cr1 73.52(8)
C2 C3 H3 119.1
C4 C3 H3 119.1
Cr1 C3 H3 119.1
C1 C2 C3 121.48(15)
C1 C2 Cr1 71.07(9)
C3 C2 Cr1 71.42(9)
C1 C2 H2 118.5
C3 C2 H2 118.5
Cr1 C2 H2 118.5
C2 C1 B1 120.03(15)
C2 C1 Cr1 74.42(9)
B1 C1 Cr1 69.96(8)
C2 C1 H1 119.7
B1 C1 H1 119.7
Cr1 C1 H1 119.7
N1 C8 C9 110.26(13)
N1 C8 C10 109.74(14)
C9 C8 C10 111.45(15)
N1 C8 H8 108.4
C9 C8 H8 108.4
C10 C8 H8 108.4
C8 C9 H9A 109.5
C8 C9 H9B 109.5
H9A C9 H9B 109.5
C8 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
C8 C10 H10A 109.5
C8 C10 H10B 109.5
H10A C10 H10B 109.5
C8 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
N2 C6 N1 117.83(13)
N2 C6 C7 123.97(14)
N1 C6 C7 118.20(13)
C6 C7 H7A 109.5
C6 C7 H7B 109.5
H7A C7 H7B 109.5
C6 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
N2 C11 C13 113.51(13)
N2 C11 C12 114.11(13)
C13 C11 C12 114.51(14)
N2 C11 H11 104.4
C13 C11 H11 104.4
C12 C11 H11 104.4
C11 C12 H12A 109.5
C11 C12 H12B 109.5
H12A C12 H12B 109.5
C11 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
C11 C13 H13A 109.5
C11 C13 H13B 109.5
H13A C13 H13B 109.5
C11 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
C15 C14 C19 120.15(17)
C15 C14 H14 119.9
C19 C14 H14 119.9
C14 C15 C16 120.31(17)
C14 C15 H15 119.8
C16 C15 H15 119.8
C17 C16 C15 119.77(17)
C17 C16 H16 120.1
C15 C16 H16 120.1
C16 C17 C18 120.12(17)
C16 C17 H17 119.9
C18 C17 H17 119.9
C17 C18 C19 120.17(17)
C17 C18 H18 119.9
C19 C18 H18 119.9
C18 C19 C14 119.47(16)
C18 C19 H19 120.3
C14 C19 H19 120.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr1 N2 2.0380(12)
Cr1 Cl2 2.2829(5)
Cr1 Cl1 2.2834(5)
Cr1 B1 2.3025(17)
Cr1 C5 2.3160(15)
Cr1 C1 2.3293(15)
Cr1 C3 2.3404(15)
Cr1 C4 2.3643(15)
Cr1 C2 2.3721(15)
N1 C6 1.3391(19)
N1 C8 1.4838(19)
N1 B1 1.498(2)
N2 C6 1.3316(19)
N2 C11 1.4961(18)
B1 C5 1.507(2)
B1 C1 1.514(2)
C5 C4 1.402(2)
C5 H5 1.0000
C4 C3 1.408(2)
C4 H4 1.0000
C3 C2 1.405(2)
C3 H3 1.0000
C2 C1 1.395(2)
C2 H2 1.0000
C1 H1 1.0000
C8 C9 1.511(2)
C8 C10 1.513(3)
C8 H8 1.0000
C9 H9A 0.9800
C9 H9B 0.9800
C9 H9C 0.9800
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
C6 C7 1.509(2)
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
C11 C13 1.529(2)
C11 C12 1.531(2)
C11 H11 1.0000
C12 H12A 0.9800
C12 H12B 0.9800
C12 H12C 0.9800
C13 H13A 0.9800
C13 H13B 0.9800
C13 H13C 0.9800
C14 C15 1.379(3)
C14 C19 1.388(3)
C14 H14 0.9500
C15 C16 1.382(3)
C15 H15 0.9500
C16 C17 1.382(3)
C16 H16 0.9500
C17 C18 1.384(2)
C17 H17 0.9500
C18 C19 1.385(2)
C18 H18 0.9500
C19 H19 0.9500
