#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:57:53 +0100 (vie 25 de mar de 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029183.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_7029183
loop_
_publ_author_name
'Huang, Shih-Huang'
'Nesterov, Vladimir N.'
'Richmond, Michael G.'
_publ_section_title
;
 New azido-substituted tantalum compounds: syntheses and DFT examination
 of nitrogen-rich mono-, di-, and trinuclear tantalum(v) compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3453
_journal_page_last               3461
_journal_paper_doi               10.1039/c3dt53101e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C7 H16 N2'
_chemical_formula_sum            'C7 H16 N2'
_chemical_formula_weight         128.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6393(8)
_cell_length_b                   8.6453(6)
_cell_length_c                   17.1298(12)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.38
_cell_volume                     1723.7(2)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19063
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0358
_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)+(0.0485P)²+0.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1694
_reflns_number_total             1899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53101e.txt
_cod_data_source_block           str0444
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7029183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.20662(7) 0.77525(9) 0.38892(5) 0.0314(2) Uani 1 1 d .
N2 N 0.34420(6) 0.60970(8) 0.33491(4) 0.02603(19) Uani 1 1 d .
C1 C 0.29383(7) 0.74087(10) 0.34007(5) 0.0265(2) Uani 1 1 d .
H1A H 0.3202 0.8210 0.3066 0.032 Uiso 1 1 calc R
C2 C 0.15997(7) 0.66637(10) 0.44524(5) 0.0284(2) Uani 1 1 d .
H2A H 0.1506 0.5642 0.4187 0.034 Uiso 1 1 calc R
C3 C 0.24006(9) 0.64433(14) 0.51435(6) 0.0430(3) Uani 1 1 d .
H3A H 0.3159 0.6121 0.4956 0.064 Uiso 1 1 calc R
H3B H 0.2088 0.5646 0.5491 0.064 Uiso 1 1 calc R
H3C H 0.2471 0.7420 0.5430 0.064 Uiso 1 1 calc R
C4 C 0.04181(8) 0.72208(12) 0.47060(6) 0.0394(2) Uani 1 1 d .
H4A H -0.0099 0.7231 0.4255 0.059 Uiso 1 1 calc R
H4B H 0.0480 0.8268 0.4921 0.059 Uiso 1 1 calc R
H4C H 0.0112 0.6522 0.5106 0.059 Uiso 1 1 calc R
C5 C 0.43476(8) 0.60190(10) 0.27511(5) 0.0291(2) Uani 1 1 d .
H5A H 0.4436 0.7068 0.2512 0.035 Uiso 1 1 calc R
C6 C 0.39960(9) 0.48881(13) 0.21144(6) 0.0391(3) Uani 1 1 d .
H6A H 0.3293 0.5258 0.1861 0.059 Uiso 1 1 calc R
H6B H 0.3856 0.3869 0.2346 0.059 Uiso 1 1 calc R
H6C H 0.4613 0.4809 0.1727 0.059 Uiso 1 1 calc R
C7 C 0.54814(8) 0.55628(12) 0.31224(6) 0.0374(2) Uani 1 1 d .
H7A H 0.5682 0.6313 0.3529 0.056 Uiso 1 1 calc R
H7B H 0.6084 0.5549 0.2723 0.056 Uiso 1 1 calc R
H7C H 0.5410 0.4532 0.3355 0.056 Uiso 1 1 calc R
H1 H 0.1818(10) 0.8680(15) 0.3876(6) 0.038(3) Uiso 1 1 d .
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
N1 0.0356(4) 0.0211(4) 0.0374(4) 0.0027(3) 0.0095(3) 0.0055(3)
N2 0.0280(4) 0.0214(4) 0.0286(4) 0.0002(3) 0.0043(3) 0.0001(3)
C1 0.0295(4) 0.0214(4) 0.0287(4) 0.0021(3) 0.0024(3) -0.0012(3)
C2 0.0291(4) 0.0248(4) 0.0313(4) -0.0001(3) 0.0048(3) -0.0009(3)
C3 0.0417(6) 0.0532(6) 0.0340(5) 0.0042(4) 0.0006(4) 0.0029(5)
C4 0.0328(5) 0.0405(5) 0.0450(6) -0.0011(4) 0.0103(4) 0.0021(4)
C5 0.0305(4) 0.0252(4) 0.0317(4) 0.0018(3) 0.0070(4) 0.0009(3)
C6 0.0368(5) 0.0478(6) 0.0327(5) -0.0074(4) 0.0049(4) 0.0026(4)
C7 0.0303(5) 0.0392(5) 0.0426(5) -0.0052(4) 0.0033(4) 0.0021(4)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C2 123.40(7)
C1 N1 H1 116.4(8)
C2 N1 H1 120.0(8)
C1 N2 C5 114.64(7)
N2 C1 N1 125.66(8)
N2 C1 H1A 117.2
N1 C1 H1A 117.2
N1 C2 C3 111.68(8)
N1 C2 C4 108.81(7)
C3 C2 C4 111.85(8)
N1 C2 H2A 108.1
C3 C2 H2A 108.1
C4 C2 H2A 108.1
C2 C3 H3A 109.5
C2 C3 H3B 109.5
H3A C3 H3B 109.5
C2 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
C2 C4 H4A 109.5
C2 C4 H4B 109.5
H4A C4 H4B 109.5
C2 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
N2 C5 C7 110.07(7)
N2 C5 C6 109.63(7)
C7 C5 C6 111.57(8)
N2 C5 H5A 108.5
C7 C5 H5A 108.5
C6 C5 H5A 108.5
C5 C6 H6A 109.5
C5 C6 H6B 109.5
H6A C6 H6B 109.5
C5 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
C5 C7 H7A 109.5
C5 C7 H7B 109.5
H7A C7 H7B 109.5
C5 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.3486(11)
N1 C2 1.4531(11)
N1 H1 0.852(13)
N2 C1 1.2797(11)
N2 C5 1.4714(11)
C1 H1A 0.9500
C2 C3 1.5187(13)
C2 C4 1.5206(12)
C2 H2A 1.0000
C3 H3A 0.9800
C3 H3B 0.9800
C3 H3C 0.9800
C4 H4A 0.9800
C4 H4B 0.9800
C4 H4C 0.9800
C5 C7 1.5171(13)
C5 C6 1.5207(13)
C5 H5A 1.0000
C6 H6A 0.9800
C6 H6B 0.9800
C6 H6C 0.9800
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
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
N1 H1 N2 0.852(13) 2.296(12) 3.0930(10) 155.7(10) 8_665
