#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007666.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_7007666
loop_
_publ_author_name
'Cotton, F. Albert'
'Murillo, Carlos A.'
'Wang, Xiaoping'
'Wilkinson, Chad C.'
_publ_section_title
;
 Strong reducing agents containing dimolybdenum Mo2(4+) units and their
 oxidized cations with Mo2(5+/6+) cores stabilized by bicyclic
 guanidinate anions with a seven-membered ring.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4623
_journal_page_last               4631
_journal_paper_doi               10.1039/b608422b
_journal_year                    2006
_chemical_formula_moiety         'C8 H15 N3'
_chemical_formula_sum            'C8 H15 N3'
_chemical_formula_weight         153.23
_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                 103.995(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.595(3)
_cell_length_b                   10.949(2)
_cell_length_c                   9.8457(18)
_cell_measurement_reflns_used    4849
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.50015
_cell_measurement_theta_min      2.24995
_cell_volume                     1735.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11131
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0504
_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)+(0.0842P)²+0.3542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                2866
_reflns_number_total             3581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608422b.txt
_cod_data_source_block           Htbu
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1735.9(5)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7007666
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
N2A N 0.45205(8) 0.92962(12) 0.13967(13) 0.0363(3) Uani 1 1 d . . .
H2AA H 0.4332 0.9059 0.0535 0.044 Uiso 1 1 calc R . .
N1A N 0.58920(8) 0.95331(14) 0.13832(14) 0.0406(3) Uani 1 1 d . . .
N3A N 0.55228(8) 0.86144(13) 0.33281(15) 0.0422(4) Uani 1 1 d . . .
C4A C 0.53524(9) 0.91552(14) 0.20360(15) 0.0331(3) Uani 1 1 d . . .
C8AA C 0.39523(10) 0.98402(16) 0.21520(17) 0.0395(4) Uani 1 1 d . . .
H8AA H 0.3498 1.0240 0.1476 0.047 Uiso 1 1 calc R . .
H8AB H 0.4250 1.0472 0.2783 0.047 Uiso 1 1 calc R . .
C3A C 0.63773(11) 0.84961(17) 0.41296(18) 0.0465(4) Uani 1 1 d . . .
H3AA H 0.6565 0.7655 0.4062 0.056 Uiso 1 1 calc R . .
H3AB H 0.6409 0.8671 0.5117 0.056 Uiso 1 1 calc R . .
C7A C 0.35872(11) 0.89314(18) 0.29984(19) 0.0458(4) Uani 1 1 d . . .
H7AA H 0.3164 0.9343 0.3375 0.055 Uiso 1 1 calc R . .
H7AB H 0.3313 0.8276 0.2378 0.055 Uiso 1 1 calc R . .
C2A C 0.69373(11) 0.93554(18) 0.36026(18) 0.0480(4) Uani 1 1 d . . .
H2AB H 0.7519 0.9149 0.4019 0.058 Uiso 1 1 calc R . .
H2AC H 0.6840 1.0195 0.3867 0.058 Uiso 1 1 calc R . .
C1A C 0.67586(11) 0.9249(2) 0.20308(19) 0.0515(5) Uani 1 1 d . . .
H1AB H 0.7119 0.9812 0.1676 0.062 Uiso 1 1 calc R . .
H1AC H 0.6883 0.8417 0.1777 0.062 Uiso 1 1 calc R . .
C5A C 0.49315(11) 0.77630(17) 0.3715(2) 0.0499(5) Uani 1 1 d . . .
H5AA H 0.5234 0.7231 0.4467 0.060 Uiso 1 1 calc R . .
H5AB H 0.4693 0.7245 0.2906 0.060 Uiso 1 1 calc R . .
C6A C 0.42294(11) 0.83764(18) 0.41954(19) 0.0492(4) Uani 1 1 d . . .
H6AA H 0.3959 0.7773 0.4673 0.059 Uiso 1 1 calc R . .
H6AB H 0.4460 0.9019 0.4871 0.059 Uiso 1 1 calc R . .
N2 N 0.06731(8) 0.86345(12) 0.99100(14) 0.0369(3) Uani 1 1 d . . .
H2A H 0.0667 0.8888 1.0745 0.044 Uiso 1 1 calc R . .
N1 N -0.06947(8) 0.89322(12) 0.87706(14) 0.0361(3) Uani 1 1 d . . .
C4 C -0.00503(9) 0.82316(13) 0.90113(15) 0.0317(3) Uani 1 1 d . . .
C1 C -0.14635(10) 0.84095(15) 0.79297(18) 0.0399(4) Uani 1 1 d . . .
H1B H -0.1848 0.9068 0.7529 0.048 Uiso 1 1 calc R . .
H1C H -0.1727 0.7911 0.8527 0.048 Uiso 1 1 calc R . .
N3 N -0.00135(8) 0.70926(13) 0.84591(15) 0.0427(4) Uani 1 1 d . . .
C3 C -0.07090(10) 0.66145(15) 0.74031(18) 0.0429(4) Uani 1 1 d . . .
H3A H -0.1009 0.6013 0.7831 0.051 Uiso 1 1 calc R . .
H3B H -0.0502 0.6201 0.6672 0.051 Uiso 1 1 calc R . .
C2 C -0.12919(11) 0.76246(16) 0.67582(17) 0.0435(4) Uani 1 1 d . . .
H2B H -0.1812 0.7280 0.6200 0.052 Uiso 1 1 calc R . .
H2C H -0.1041 0.8121 0.6142 0.052 Uiso 1 1 calc R . .
C8 C 0.14486(10) 0.86353(16) 0.9457(2) 0.0438(4) Uani 1 1 d . . .
H8A H 0.1803 0.9296 0.9939 0.053 Uiso 1 1 calc R . .
H8B H 0.1324 0.8807 0.8451 0.053 Uiso 1 1 calc R . .
C5 C 0.06093(12) 0.61982(15) 0.9139(2) 0.0507(5) Uani 1 1 d . . .
H5A H 0.0416 0.5382 0.8803 0.061 Uiso 1 1 calc R . .
H5B H 0.0652 0.6219 1.0149 0.061 Uiso 1 1 calc R . .
C6 C 0.14640(11) 0.63934(17) 0.8893(2) 0.0517(5) Uani 1 1 d . . .
H6A H 0.1411 0.6552 0.7896 0.062 Uiso 1 1 calc R . .
H6B H 0.1790 0.5645 0.9139 0.062 Uiso 1 1 calc R . .
C7 C 0.19228(11) 0.74455(18) 0.9737(2) 0.0527(5) Uani 1 1 d . . .
H7A H 0.2024 0.7250 1.0736 0.063 Uiso 1 1 calc R . .
H7B H 0.2463 0.7545 0.9513 0.063 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'
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
C4A N2A C8AA 120.71(13) . . ?
C4A N1A C1A 116.33(14) . . ?
C4A N3A C3A 119.90(14) . . ?
C4A N3A C5A 120.97(14) . . ?
C3A N3A C5A 115.36(14) . . ?
N1A C4A N3A 126.11(14) . . ?
N1A C4A N2A 118.36(13) . . ?
N3A C4A N2A 115.53(14) . . ?
N2A C8AA C7A 113.90(14) . . ?
N3A C3A C2A 111.17(14) . . ?
C6A C7A C8AA 113.11(14) . . ?
C3A C2A C1A 108.79(15) . . ?
N1A C1A C2A 111.14(14) . . ?
N3A C5A C6A 114.32(15) . . ?
C7A C6A C5A 112.63(15) . . ?
C4 N2 C8 119.90(13) . . ?
C4 N1 C1 116.29(13) . . ?
N1 C4 N3 125.70(14) . . ?
N1 C4 N2 118.77(13) . . ?
N3 C4 N2 115.52(13) . . ?
N1 C1 C2 110.72(13) . . ?
C4 N3 C3 120.63(13) . . ?
C4 N3 C5 121.52(14) . . ?
C3 N3 C5 115.96(14) . . ?
N3 C3 C2 110.84(13) . . ?
C3 C2 C1 108.34(13) . . ?
N2 C8 C7 113.69(16) . . ?
N3 C5 C6 114.75(16) . . ?
C5 C6 C7 112.74(15) . . ?
C8 C7 C6 112.63(14) . . ?
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
N2A C4A 1.3804(19) . ?
N2A C8AA 1.462(2) . ?
N1A C4A 1.290(2) . ?
N1A C1A 1.459(2) . ?
N3A C4A 1.369(2) . ?
N3A C3A 1.452(2) . ?
N3A C5A 1.469(2) . ?
C8AA C7A 1.515(2) . ?
C3A C2A 1.500(3) . ?
C7A C6A 1.512(3) . ?
C2A C1A 1.508(3) . ?
C5A C6A 1.516(3) . ?
N2 C4 1.3802(19) . ?
N2 C8 1.460(2) . ?
N1 C4 1.291(2) . ?
N1 C1 1.4594(19) . ?
C4 N3 1.368(2) . ?
C1 C2 1.519(2) . ?
N3 C3 1.451(2) . ?
N3 C5 1.463(2) . ?
C3 C2 1.505(2) . ?
C8 C7 1.512(2) . ?
C5 C6 1.511(3) . ?
C6 C7 1.514(3) . ?
