#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007667.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_7007667
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         'C7 H13 N3'
_chemical_formula_sum            'C7 H13 N3'
_chemical_formula_weight         139.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.410(9)
_cell_angle_beta                 73.543(10)
_cell_angle_gamma                71.570(9)
_cell_formula_units_Z            2
_cell_length_a                   5.937(3)
_cell_length_b                   8.520(5)
_cell_length_c                   8.671(5)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5225
_cell_measurement_theta_min      2.589
_cell_volume                     377.6(4)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       /w-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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0541
_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)+(0.0960P)²+0.0934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                1165
_reflns_number_total             1310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608422b.txt
_cod_data_source_block           Htbd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7007667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.4769(2) 0.91856(18) 0.80105(17) 0.0330(4) Uani 1 1 d . . .
N2 N 0.7000(3) 1.12330(18) 0.59852(19) 0.0371(4) Uani 1 1 d . . .
H2A H 0.7611 1.1561 0.4905 0.044 Uiso 1 1 calc R . .
C3 C 0.6810(3) 0.9553(2) 0.6792(2) 0.0322(4) Uani 1 1 d . . .
C4 C 0.2391(3) 1.0409(2) 0.7858(2) 0.0369(5) Uani 1 1 d . . .
H4A H 0.1132 0.9781 0.8562 0.044 Uiso 1 1 calc R . .
H4B H 0.2180 1.0817 0.6675 0.044 Uiso 1 1 calc R . .
N1 N 0.8449(3) 0.82256(19) 0.6502(2) 0.0400(4) Uani 1 1 d . . .
C7 C 0.6201(3) 1.2500(2) 0.6892(3) 0.0406(5) Uani 1 1 d . . .
H7A H 0.7043 1.3447 0.6264 0.049 Uiso 1 1 calc R . .
H7B H 0.6674 1.1926 0.8010 0.049 Uiso 1 1 calc R . .
C5 C 0.2049(3) 1.1976(2) 0.8387(2) 0.0394(5) Uani 1 1 d . . .
H5A H 0.2517 1.1570 0.9498 0.047 Uiso 1 1 calc R . .
H5B H 0.0332 1.2568 0.8516 0.047 Uiso 1 1 calc R . .
C2 C 0.4861(4) 0.7366(2) 0.8266(3) 0.0435(5) Uani 1 1 d . . .
H2B H 0.3814 0.7296 0.7612 0.052 Uiso 1 1 calc R . .
H2C H 0.4389 0.6724 0.9470 0.052 Uiso 1 1 calc R . .
C1 C 0.7534(4) 0.6669(2) 0.7599(3) 0.0467(5) Uani 1 1 d . . .
H1B H 0.8415 0.6010 0.8541 0.056 Uiso 1 1 calc R . .
H1C H 0.7704 0.5902 0.6951 0.056 Uiso 1 1 calc R . .
C6 C 0.3497(3) 1.3287(2) 0.7140(3) 0.0453(5) Uani 1 1 d . . .
H6A H 0.3152 1.4274 0.7555 0.054 Uiso 1 1 calc R . .
H6B H 0.2981 1.3738 0.6040 0.054 Uiso 1 1 calc R . .
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
N3 0.0281(8) 0.0348(8) 0.0324(8) -0.0094(6) 0.0017(6) -0.0107(6)
N2 0.0318(8) 0.0385(8) 0.0342(8) -0.0084(6) 0.0037(6) -0.0123(6)
C3 0.0288(9) 0.0398(9) 0.0279(9) -0.0110(7) -0.0011(7) -0.0116(7)
C4 0.0245(9) 0.0463(10) 0.0368(10) -0.0107(8) 0.0000(7) -0.0126(7)
N1 0.0342(8) 0.0398(8) 0.0415(9) -0.0150(7) 0.0045(6) -0.0106(6)
C7 0.0348(10) 0.0354(9) 0.0492(11) -0.0115(8) -0.0004(8) -0.0142(7)
C5 0.0261(9) 0.0414(10) 0.0428(10) -0.0120(8) -0.0016(7) -0.0039(7)
C2 0.0458(11) 0.0377(10) 0.0448(11) -0.0119(8) 0.0023(8) -0.0181(8)
C1 0.0487(12) 0.0376(10) 0.0490(12) -0.0175(9) 0.0055(9) -0.0120(8)
C6 0.0372(10) 0.0350(10) 0.0538(12) -0.0105(8) -0.0032(9) -0.0046(8)
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
C3 N3 C2 104.92(14) . . y
C3 N3 C4 120.69(14) . . y
C2 N3 C4 115.71(14) . . ?
C3 N2 C7 121.29(15) . . y
N1 C3 N2 123.50(16) . . y
N1 C3 N3 116.53(16) . . y
N2 C3 N3 119.96(15) . . y
N3 C4 C5 113.73(14) . . ?
C3 N1 C1 106.34(15) . . y
N2 C7 C6 114.30(16) . . ?
C4 C5 C6 113.88(16) . . ?
N3 C2 C1 102.23(14) . . ?
N1 C1 C2 105.28(15) . . ?
C5 C6 C7 112.67(15) . . ?
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
N3 C3 1.394(2) . y
N3 C2 1.465(2) . ?
N3 C4 1.472(2) . ?
N2 C3 1.356(2) . y
N2 C7 1.458(2) . ?
C3 N1 1.293(2) . y
C4 C5 1.511(3) . ?
N1 C1 1.467(2) . ?
C7 C6 1.519(3) . ?
C5 C6 1.519(3) . ?
C2 C1 1.534(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 19346741
