#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005956.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_7005956
loop_
_publ_author_name
'Cotton, F. Albert'
'Murillo, Carlos A.'
'Wang, Xiaoping'
'Wilkinson, Chad C.'
_publ_section_title
;
 Increasing the solubility of strong reducing agents containing
 Mo(2)(4+) units and alkyl-substituted guanidinate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3943
_journal_page_last               3951
_journal_paper_doi               10.1039/b707201e
_journal_year                    2007
_chemical_formula_moiety         'C44 H80 Mo2 N12'
_chemical_formula_sum            'C44 H80 Mo2 N12'
_chemical_formula_weight         969.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 105.716(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.206(2)
_cell_length_b                   15.864(3)
_cell_length_c                   15.607(3)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.9565
_cell_measurement_theta_min      2.4375
_cell_volume                     2432.4(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3618
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0368
_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)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                3083
_reflns_number_total             3618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707201e.txt
_cod_data_source_block           1
_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_sg_symbol_H-M      'I 2/m'
_cod_database_code               7005956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.07592(3) 0.0000 0.03219(2) 0.02175(11) Uani 1 2 d S . .
N1 N -0.0661(3) 0.0000 -0.1614(2) 0.0283(7) Uani 1 2 d S . .
N2 N -0.2347(3) 0.0000 -0.0910(2) 0.0239(7) Uani 1 2 d S . .
N3 N -0.2956(4) -0.0198(3) -0.2484(3) 0.0252(16) Uani 0.50 1 d P . .
N4 N -0.0834(2) -0.13488(13) 0.03606(14) 0.0273(5) Uani 1 1 d . . .
N5 N -0.0128(14) -0.2659(2) -0.0195(4) 0.0287(19) Uani 0.50 1 d PD . .
C1 C -0.0211(4) 0.0000 -0.2428(3) 0.0382(10) Uani 1 2 d SD . .
H1A H -0.0161 -0.0583 -0.2624 0.046 Uiso 0.50 1 calc PR . .
H1B H 0.0706 0.0242 -0.2298 0.046 Uiso 0.50 1 calc PR . .
C2 C -0.1192(5) 0.0518(3) -0.3206(3) 0.0287(12) Uani 0.50 1 d PD . .
C3 C -0.2557(4) 0.0000 -0.3299(3) 0.0407(11) Uani 1 2 d SD . .
H3A H -0.3304 0.0317 -0.3695 0.049 Uiso 0.50 1 calc PR . .
H3B H -0.2476 -0.0533 -0.3598 0.049 Uiso 0.50 1 calc PR . .
C5 C -0.4385(4) 0.0000 -0.2544(3) 0.0321(9) Uani 1 2 d S . .
H4A H -0.4978 -0.0249 -0.3086 0.039 Uiso 0.50 1 calc PR . .
H4B H -0.4519 0.0612 -0.2572 0.039 Uiso 0.50 1 calc PR . .
C6 C -0.4752(5) -0.0356(3) -0.1722(4) 0.0301(13) Uani 0.50 1 d P . .
C7 C -0.3772(4) 0.0000 -0.0936(3) 0.0357(10) Uani 1 2 d S . .
H6A H -0.4040 0.0585 -0.0872 0.043 Uiso 0.50 1 calc PR . .
H6B H -0.3868 -0.0309 -0.0413 0.043 Uiso 0.50 1 calc PR . .
C4 C -0.1990(4) 0.0000 -0.1668(3) 0.0298(9) Uani 1 2 d S . .
C8 C -0.1269(6) 0.1463(3) -0.3046(4) 0.0434(15) Uani 0.50 1 d P . .
H8A H -0.0386 0.1716 -0.2993 0.065 Uiso 0.50 1 calc PR . .
H8B H -0.1533 0.1557 -0.2502 0.065 Uiso 0.50 1 calc PR . .
H8C H -0.1938 0.1716 -0.3543 0.065 Uiso 0.50 1 calc PR . .
C9 C -0.0747(6) 0.0357(4) -0.4058(3) 0.0407(15) Uani 0.50 1 d P . .
H9A H -0.0700 -0.0245 -0.4153 0.061 Uiso 0.50 1 calc PR . .
H9B H 0.0142 0.0606 -0.3995 0.061 Uiso 0.50 1 calc PR . .
H9C H -0.1401 0.0609 -0.4562 0.061 Uiso 0.50 1 calc PR . .
C10 C -0.4599(6) -0.1300(3) -0.1632(4) 0.0432(15) Uani 0.50 1 d P . .
H10A H -0.3667 -0.1455 -0.1595 0.065 Uiso 0.50 1 calc PR . .
H10B H -0.5207 -0.1569 -0.2146 0.065 Uiso 0.50 1 calc PR . .
H10C H -0.4826 -0.1482 -0.1096 0.065 Uiso 0.50 1 calc PR . .
C11 C -0.6215(4) 0.0000 -0.1786(3) 0.0481(12) Uani 1 2 d S . .
H11A H -0.6844 -0.0465 -0.1819 0.072 Uiso 0.50 1 calc PR . .
H11B H -0.6516 0.0346 -0.2316 0.072 Uiso 0.50 1 calc PR . .
H11C H -0.6188 0.0338 -0.1264 0.072 Uiso 0.50 1 calc PR . .
C12 C 0.0000 -0.1787(2) 0.0000 0.0306(9) Uani 1 2 d S . .
C13 C -0.1758(3) -0.17970(17) 0.07637(19) 0.0335(7) Uani 0.50 1 d PD A 1
H13A H -0.2583 -0.1459 0.0697 0.040 Uiso 0.50 1 calc PR A 1
H13B H -0.1325 -0.1864 0.1402 0.040 Uiso 0.50 1 calc PR A 1
C14 C -0.2169(5) -0.2694(3) 0.0338(4) 0.0306(9) Uani 0.50 1 d PD A 1
C15 C -0.092(2) -0.3184(8) 0.0348(11) 0.035(2) Uani 0.50 1 d PDU A 1
H15A H -0.1166 -0.3738 0.0074 0.043 Uiso 0.50 1 calc PR A 1
H15B H -0.0364 -0.3265 0.0961 0.043 Uiso 0.50 1 calc PR A 1
C16 C -0.2886(7) -0.3190(4) 0.0930(4) 0.0383(12) Uani 0.50 1 d P A 1
H16A H -0.3398 -0.2803 0.1196 0.057 Uiso 0.50 1 calc PR A 1
H16B H -0.2210 -0.3478 0.1395 0.057 Uiso 0.50 1 calc PR A 1
H16C H -0.3500 -0.3600 0.0570 0.057 Uiso 0.50 1 calc PR A 1
C17 C -0.3122(7) -0.2603(4) -0.0591(4) 0.0429(11) Uani 0.50 1 d P A 1
H17A H -0.2615 -0.2400 -0.0993 0.064 Uiso 0.50 1 calc PR A 1
H17B H -0.3837 -0.2205 -0.0578 0.064 Uiso 0.50 1 calc PR A 1
H17C H -0.3522 -0.3146 -0.0795 0.064 Uiso 0.50 1 calc PR A 1
C13' C -0.1758(3) -0.17970(17) 0.07637(19) 0.0335(7) Uani 0.50 1 d PD A 2
H13C H -0.2585 -0.1929 0.0292 0.040 Uiso 0.50 1 calc PR A 2
H13D H -0.2021 -0.1412 0.1179 0.040 Uiso 0.50 1 calc PR A 2
C14' C -0.1254(5) -0.2603(3) 0.1257(3) 0.0306(9) Uani 0.50 1 d PD A 2
C15' C -0.078(2) -0.3065(7) 0.0506(11) 0.035(2) Uani 0.50 1 d PD A 2
H15C H -0.1589 -0.3369 0.0157 0.043 Uiso 0.50 1 calc PR A 2
H15D H -0.0139 -0.3497 0.0810 0.043 Uiso 0.50 1 calc PR A 2
C16' C -0.2407(6) -0.3058(4) 0.1510(4) 0.0383(12) Uani 0.50 1 d P A 2
H16D H -0.2384 -0.3652 0.1368 0.057 Uiso 0.50 1 calc PR A 2
H16E H -0.3272 -0.2819 0.1179 0.057 Uiso 0.50 1 calc PR A 2
H16F H -0.2302 -0.2993 0.2143 0.057 Uiso 0.50 1 calc PR A 2
C17' C -0.0073(6) -0.2444(4) 0.2049(4) 0.0429(11) Uani 0.50 1 d P A 2
H17D H 0.0558 -0.2059 0.1887 0.064 Uiso 0.50 1 calc PR A 2
H17E H 0.0385 -0.2973 0.2251 0.064 Uiso 0.50 1 calc PR A 2
H17F H -0.0397 -0.2199 0.2523 0.064 Uiso 0.50 1 calc PR A 2
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'
Mo Mo -1.6832 0.6857 '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
Mo1 Mo1 N1 93.02(8) 5 5 ?
Mo1 Mo1 N4 92.93(5) 5 . ?
N1 Mo1 N4 89.64(6) 5 . ?
Mo1 Mo1 N4 92.93(5) 5 6 ?
N1 Mo1 N4 89.64(6) 5 6 ?
N4 Mo1 N4 174.13(10) . 6 ?
Mo1 Mo1 N2 92.75(8) 5 . ?
N1 Mo1 N2 174.23(10) 5 . ?
N4 Mo1 N2 90.06(6) . . ?
N4 Mo1 N2 90.06(6) 6 . ?
C4 N1 C1 119.8(3) . 6 ?
C4 N1 C1 119.8(3) . . ?
C4 N1 Mo1 118.4(2) . 5 ?
C1 N1 Mo1 121.8(2) 6 5 ?
C1 N1 Mo1 121.8(2) . 5 ?
C4 N2 C7 119.4(3) . . ?
C4 N2 Mo1 118.3(2) . . ?
C7 N2 Mo1 122.3(2) . . ?
N3 N3 C4 77.18(17) 6 . ?
N3 N3 C5 77.63(17) 6 6 ?
C4 N3 C5 116.5(3) . 6 ?
N3 N3 C5 77.63(17) 6 . ?
C4 N3 C5 116.5(3) . . ?
N3 N3 C3 77.65(17) 6 6 ?
C4 N3 C3 116.1(3) . 6 ?
C5 N3 C3 113.7(3) 6 6 ?
C5 N3 C3 113.7(3) . 6 ?
N3 N3 C3 77.65(17) 6 . ?
C4 N3 C3 116.1(3) . . ?
C5 N3 C3 113.7(3) 6 . ?
C5 N3 C3 113.7(3) . . ?
C12 N4 C13 119.3(2) . . ?
C12 N4 Mo1 118.43(18) . . ?
C13 N4 Mo1 122.23(16) . . ?
N5 N5 C15' 103(3) 2 2 ?
N5 N5 C12 77.9(2) 2 . ?
C15' N5 C12 121.3(12) 2 . ?
N5 N5 C15 92(2) 2 2 ?
C12 N5 C15 125.2(12) . 2 ?
N5 N5 C15 66(2) 2 . ?
C15' N5 C15 117.3(4) 2 . ?
C12 N5 C15 115.8(9) . . ?
C15 N5 C15 107.7(11) 2 . ?
N5 N5 C15' 56(2) 2 . ?
C15' N5 C15' 122.0(10) 2 . ?
C12 N5 C15' 106.5(7) . . ?
C15 N5 C15' 111.1(8) 2 . ?
N1 C1 C2 112.6(3) . . ?
C8 C2 C9 110.1(4) . . ?
C8 C2 C1 115.9(4) . 6 ?
C9 C2 C1 107.7(4) . 6 ?
C8 C2 C1 115.9(4) . . ?
C9 C2 C1 107.7(4) . . ?
C8 C2 C3 116.1(4) . 6 ?
C9 C2 C3 107.0(4) . 6 ?
C1 C2 C3 99.2(3) 6 6 ?
C1 C2 C3 99.2(3) . 6 ?
C8 C2 C3 116.1(4) . . ?
C9 C2 C3 107.0(4) . . ?
C1 C2 C3 99.2(3) 6 . ?
C1 C2 C3 99.2(3) . . ?
C8 C2 C2 169.4(3) . 6 ?
C9 C2 C2 80.5(3) . 6 ?
C1 C2 C2 58.64(19) 6 6 ?
C1 C2 C2 58.64(19) . 6 ?
C3 C2 C2 58.88(19) 6 6 ?
C3 C2 C2 58.88(19) . 6 ?
N3 C3 C2 118.2(3) . . ?
N3 C5 C6 109.3(3) . . ?
C6 C6 C7 67.4(2) 6 . ?
C6 C6 C10 173.2(3) 6 . ?
C7 C6 C10 105.9(4) . . ?
C6 C6 C5 68.47(19) 6 6 ?
C7 C6 C5 106.9(4) . 6 ?
C10 C6 C5 113.5(4) . 6 ?
C6 C6 C5 68.47(19) 6 . ?
C7 C6 C5 106.9(4) . . ?
C10 C6 C5 113.5(4) . . ?
C6 C6 C11 68.98(18) 6 . ?
C7 C6 C11 109.6(4) . . ?
C10 C6 C11 115.8(4) . . ?
C5 C6 C11 104.8(4) 6 . ?
C5 C6 C11 104.8(4) . . ?
N2 C7 C6 118.5(3) . . ?
N2 C4 N1 117.5(3) . . ?
N2 C4 N3 120.5(3) . . ?
N1 C4 N3 120.3(3) . . ?
N2 C4 N3 120.5(3) . 6 ?
N1 C4 N3 120.3(3) . 6 ?
N4 C12 N4 117.3(3) 2 . ?
N4 C12 N5 116.8(6) 2 . ?
N4 C12 N5 124.5(6) . . ?
N4 C12 N5 124.5(6) 2 2 ?
N4 C12 N5 116.8(6) . 2 ?
N4 C13 C14 112.9(3) . . ?
C15 C14 C17 112.6(8) . . ?
C15 C14 C16 105.7(5) . . ?
C17 C14 C16 109.6(5) . . ?
C15 C14 C13 109.7(7) . . ?
C17 C14 C13 110.2(4) . . ?
C16 C14 C13 108.8(4) . . ?
C14 C15 N5 106.5(11) . . ?
C17' C14' C16' 111.9(5) . . ?
C17' C14' C15' 110.9(10) . . ?
C16' C14' C15' 112.8(6) . . ?
C14' C15' N5 127.3(7) . . ?
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
Mo1 Mo1 2.0627(7) 5 ?
Mo1 N1 2.141(3) 5 ?
Mo1 N4 2.142(2) . ?
Mo1 N2 2.153(3) . ?
N1 C4 1.336(4) . ?
N1 C1 1.462(4) . ?
N2 C4 1.329(5) . ?
N2 C7 1.444(4) . ?
N3 C4 1.419(5) . ?
N3 C5 1.469(5) . ?
N3 C3 1.472(5) . ?
N4 C12 1.336(3) . ?
N4 C13 1.453(3) . ?
N5 C12 1.414(5) . ?
N5 C15 1.563(13) . ?
N5 C15' 1.568(12) . ?
C1 C2 1.579(5) . ?
C2 C8 1.525(7) . ?
C2 C9 1.538(7) . ?
C2 C3 1.590(5) . ?
C5 C6 1.538(6) . ?
C6 C7 1.469(6) . ?
C6 C10 1.508(7) . ?
C6 C11 1.574(6) . ?
C13 C14 1.578(5) . ?
C14 C15 1.49(2) . ?
C14 C17 1.518(8) . ?
C14 C16 1.541(8) . ?
C14' C17' 1.495(8) . ?
C14' C16' 1.521(8) . ?
C14' C15' 1.563(8) . ?
