#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/01/2200197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200197
loop_
_publ_author_name
'Matthew A. Lynn'
'Hugh D. Selby'
'Michael D. Carducci'
'Michael A. Bruck'
'Carina Grittini'
'Dennis L. Lichtenberger'
_publ_section_title
Tetrakis[μ-N,N'-bis(4-bromophenyl)formamidinato-N:N']dimolybdenum(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m70
_journal_page_last               m71
_journal_paper_doi               10.1107/S160053680100071X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_analytical     'C52 H36 Br8 Mo2 N8'
_chemical_formula_iupac          '[Mo2 (C13 H9 Br2 N2)4]'
_chemical_formula_moiety         'C52 H36 Br8 Mo2 N8'
_chemical_formula_structural     '(C13 H9 Br2 N2)4 Mo2'
_chemical_formula_sum            'C52 H36 Br8 Mo2 N8'
_chemical_formula_weight         1604.05
_chemical_name_common            'tetrakis-((4-Br-Ph)form) dimolybdenum(II)'
_chemical_name_systematic
;
Tetrakis[μ-N,N'-bis(4-bromophenyl)formamidinato-N:N']dimolybdenum(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.00(3)
_cell_angle_beta                 92.56(3)
_cell_angle_gamma                113.31(3)
_cell_formula_units_Z            1
_cell_length_a                   10.437(2)
_cell_length_b                   11.610(2)
_cell_length_c                   12.801(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1339.4(7)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .1612
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4717
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.479
_exptl_absorpt_correction_T_max  .825
_exptl_absorpt_correction_T_min  .601
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .03
_refine_diff_density_max         .58
_refine_diff_density_min         -.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          .174
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0265P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .110
_reflns_number_gt                2283
_reflns_number_total             4717
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6010.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1339.4(5)
_cod_database_code               2200197
_cod_database_fobs_code          2200197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 .41030(8) .44048(8) .43772(7) .0328(2) Uani d . 1 . . Mo
N1 .5175(7) .4954(7) .3112(6) .038(2) Uani d . 1 . . N
N3 .7173(7) .6314(7) .4452(6) .037(2) Uani d . 1 . . N
N4 .3508(7) .6044(7) .4617(6) .042(2) Uani d . 1 . . N
Br3 1.34044(11) 1.02096(11) .55244(11) .0712(4) Uani d . 1 . . Br
Br4 -.06996(12) .60134(13) .11544(10) .0733(4) Uani d . 1 . . Br
Br1' .3185(15) .1719(17) -.1768(13) .1051(10) Uani d P .172(4) . . Br
Br1 .2441(3) .1352(3) -.1660(2) .1051(10) Uani d P .828 . . Br
C1 .6517(10) .5802(9) .3412(8) .045(3) Uani d . 1 . . C
H1 .7020 .6049 .2872 .054 Uiso calc R 1 . . H
C2 .4298(10) .7176(9) .5429(7) .037(2) Uani d . 1 . . C
H2 .4074 .7899 .5557 .045 Uiso calc R 1 . . H
C31 .8595(9) .7300(9) .4735(8) .036(2) Uani d . 1 . . C
C32 .9203(9) .8018(8) .4052(7) .040(2) Uani d . 1 . . C
H32A .8638 .7913 .3418 .048 Uiso calc R 1 . . H
C34 1.1451(10) .9051(8) .5216(9) .045(3) Uani d . 1 . . C
C35 1.0869(9) .8388(8) .5930(8) .045(3) Uani d . 1 . . C
H35A 1.1428 .8529 .6582 .054 Uiso calc R 1 . . H
C36 .9449(9) .7511(9) .5673(8) .041(3) Uani d . 1 . . C
H36A .9065 .7054 .6154 .050 Uiso calc R 1 . . H
C33 1.0615(11) .8878(9) .4283(9) .055(3) Uani d . 1 . . C
H33A 1.0999 .9340 .3806 .067 Uiso calc R 1 . . H
C12 .5428(11) .3898(10) .1210(8) .065(3) Uani d . 1 . . C
H12A .6399 .4205 .1434 .078 Uiso calc R 1 . . H
C11 .4633(11) .4226(9) .1962(8) .044(3) Uani d . 1 . . C
C15 .2569(12) .2912(11) .0518(10) .068(3) Uani d . 1 . . C
H15A .1593 .2570 .0295 .082 Uiso calc R 1 . . H
C16 .3198(11) .3738(10) .1598(8) .056(3) Uani d . 1 . . C
H16A .2639 .3969 .2090 .067 Uiso calc R 1 . . H
C13 .4795(13) .3107(11) .0108(10) .080(4) Uani d . 1 . . C
H13A .5347 .2923 -.0410 .096 Uiso calc R 1 . . H
C14 .3357(14) .2606(11) -.0203(9) .070(4) Uani d . 1 . . C
C42 .1081(10) .5406(9) .3775(8) .047(3) Uani d . 1 . . C
H42A .0748 .4998 .4295 .056 Uiso calc R 1 . . H
C41 .2520(9) .6057(8) .3811(7) .035(2) Uani d . 1 . . C
C43 .0137(11) .5367(10) .2955(9) .052(3) Uani d . 1 . . C
H43A -.0832 .4881 .2898 .063 Uiso calc R 1 . . H
C44 .0605(10) .6024(9) .2239(8) .040(2) Uani d . 1 . . C
C46 .2967(10) .6713(9) .3078(9) .053(3) Uani d . 1 . . C
H46A .3935 .7184 .3115 .063 Uiso calc R 1 . . H
C45 .2025(11) .6696(10) .2287(9) .060(3) Uani d . 1 . . C
H45A .2352 .7140 .1787 .072 Uiso calc R 1 . . H
N2 .5395(8) .7277(7) .6051(6) .040(2) Uani d . 1 . . N
Br2 .80372(15) 1.18852(13) 1.04535(11) .0919(5) Uani d . 1 . . Br
C21 .5989(10) .8394(9) .7057(7) .036(2) Uani d . 1 . . C
C22 .5170(11) .8916(9) .7671(8) .054(3) Uani d . 1 . . C
H22A .4201 .8568 .7411 .064 Uiso calc R 1 . . H
C23 .5791(12) .9969(10) .8689(9) .068(3) Uani d . 1 . . C
H23A .5229 1.0297 .9110 .081 Uiso calc R 1 . . H
C24 .7213(12) 1.0507(9) .9056(8) .052(3) Uani d . 1 . . C
C25 .8037(11) 1.0022(9) .8471(9) .060(3) Uani d . 1 . . C
H25A .9005 1.0389 .8744 .072 Uiso calc R 1 . . H
C26 .7450(10) .8964(9) .7447(9) .056(3) Uani d . 1 . . C
H26A .8029 .8649 .7038 .067 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mo1 Mo1 N1 2_666 . 93.60(19) yes
Mo1 Mo1 N2 2_666 2_666 93.7(2) yes
N1 Mo1 N2 . 2_666 87.4(3) ?
Mo1 Mo1 N4 2_666 . 91.3(2) yes
N1 Mo1 N4 . . 88.5(3) ?
N2 Mo1 N4 2_666 . 173.7(3) ?
Mo1 Mo1 N3 2_666 2_666 91.98(19) yes
N1 Mo1 N3 . 2_666 174.3(3) ?
N2 Mo1 N3 2_666 2_666 91.1(3) ?
N4 Mo1 N3 . 2_666 92.5(3) ?
C1 N1 C11 . . 118.2(8) ?
C1 N1 Mo1 . . 117.0(6) ?
C11 N1 Mo1 . . 122.9(6) ?
C1 N3 C31 . . 119.3(8) ?
C1 N3 Mo1 . 2_666 115.3(6) ?
C31 N3 Mo1 . 2_666 125.3(6) ?
C2 N4 C41 . . 118.1(8) ?
C2 N4 Mo1 . . 117.6(6) ?
C41 N4 Mo1 . . 122.9(6) ?
Br1 Br1' C14 . . 77.4(14) ?
Br1' Br1 C14 . . 79.6(13) ?
N1 C1 N3 . . 122.0(9) ?
N1 C1 H1 . . 119.0 ?
N3 C1 H1 . . 119.0 ?
N2 C2 N4 . . 120.0(8) ?
N2 C2 H2 . . 120.0 ?
N4 C2 H2 . . 120.0 ?
C36 C31 C32 . . 117.3(9) ?
C36 C31 N3 . . 120.1(8) ?
C32 C31 N3 . . 122.4(9) ?
C33 C32 C31 . . 121.9(10) ?
C33 C32 H32A . . 119.0 ?
C31 C32 H32A . . 119.0 ?
C33 C34 C35 . . 119.9(9) ?
C33 C34 Br3 . . 119.8(8) ?
C35 C34 Br3 . . 120.3(8) ?
C34 C35 C36 . . 119.5(9) ?
C34 C35 H35A . . 120.2 ?
C36 C35 H35A . . 120.2 ?
C31 C36 C35 . . 121.7(9) ?
C31 C36 H36A . . 119.1 ?
C35 C36 H36A . . 119.1 ?
C34 C33 C32 . . 119.6(10) ?
C34 C33 H33A . . 120.2 ?
C32 C33 H33A . . 120.2 ?
C11 C12 C13 . . 120.6(10) ?
C11 C12 H12A . . 119.7 ?
C13 C12 H12A . . 119.7 ?
C12 C11 C16 . . 117.8(10) ?
C12 C11 N1 . . 124.1(9) ?
C16 C11 N1 . . 117.9(9) ?
C14 C15 C16 . . 120.1(11) ?
C14 C15 H15A . . 120.0 ?
C16 C15 H15A . . 120.0 ?
C11 C16 C15 . . 121.4(10) ?
C11 C16 H16A . . 119.3 ?
C15 C16 H16A . . 119.3 ?
C14 C13 C12 . . 119.4(11) ?
C14 C13 H13A . . 120.3 ?
C12 C13 H13A . . 120.3 ?
C15 C14 C13 . . 120.8(11) ?
C15 C14 Br1 . . 119.0(10) ?
C13 C14 Br1 . . 120.1(10) ?
C15 C14 Br1' . . 139.8(11) ?
C13 C14 Br1' . . 99.1(11) ?
Br1 C14 Br1' . . 23.0(5) ?
C41 C42 C43 . . 119.4(9) ?
C41 C42 H42A . . 120.3 ?
C43 C42 H42A . . 120.3 ?
C46 C41 C42 . . 118.6(9) ?
C46 C41 N4 . . 121.5(8) ?
C42 C41 N4 . . 120.0(9) ?
C44 C43 C42 . . 120.9(10) ?
C44 C43 H43A . . 119.6 ?
C42 C43 H43A . . 119.6 ?
C43 C44 C45 . . 120.0(9) ?
C43 C44 Br4 . . 120.4(8) ?
C45 C44 Br4 . . 119.5(8) ?
C41 C46 C45 . . 121.6(9) ?
C41 C46 H46A . . 119.2 ?
C45 C46 H46A . . 119.2 ?
C44 C45 C46 . . 119.5(10) ?
C44 C45 H45A . . 120.3 ?
C46 C45 H45A . . 120.3 ?
C2 N2 C21 . . 116.6(8) ?
C2 N2 Mo1 . 2_666 117.0(6) ?
C21 N2 Mo1 . 2_666 125.5(6) ?
C22 C21 C26 . . 118.7(9) ?
C22 C21 N2 . . 122.5(9) ?
C26 C21 N2 . . 118.8(9) ?
C21 C22 C23 . . 120.5(10) ?
C21 C22 H22A . . 119.8 ?
C23 C22 H22A . . 119.8 ?
C24 C23 C22 . . 120.0(10) ?
C24 C23 H23A . . 120.0 ?
C22 C23 H23A . . 120.0 ?
C25 C24 C23 . . 120.8(10) ?
C25 C24 Br2 . . 119.3(8) ?
C23 C24 Br2 . . 119.8(9) ?
C24 C25 C26 . . 120.8(10) ?
C24 C25 H25A . . 119.6 ?
C26 C25 H25A . . 119.6 ?
C21 C26 C25 . . 119.3(10) ?
C21 C26 H26A . . 120.4 ?
C25 C26 H26A . . 120.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Mo1 2_666 2.0869(19) yes
Mo1 N1 . 2.117(7) yes
Mo1 N2 2_666 2.144(7) yes
Mo1 N4 . 2.171(7) yes
Mo1 N3 2_666 2.178(7) yes
N1 C1 . 1.310(10) ?
N1 C11 . 1.421(10) ?
N3 C1 . 1.315(11) ?
N3 C31 . 1.418(10) ?
N3 Mo1 2_666 2.178(7) ?
N4 C2 . 1.324(10) ?
N4 C41 . 1.434(10) ?
Br3 C34 . 1.890(9) ?
Br4 C44 . 1.894(9) ?
Br1' Br1 . .765(15) ?
Br1' C14 . 1.929(19) ?
Br1 C14 . 1.914(10) ?
C1 H1 . .9300 ?
C2 N2 . 1.310(10) ?
C2 H2 . .9300 ?
C31 C36 . 1.362(12) ?
C31 C32 . 1.386(11) ?
C32 C33 . 1.370(11) ?
C32 H32A . .9300 ?
C34 C33 . 1.362(13) ?
C34 C35 . 1.374(12) ?
C35 C36 . 1.382(11) ?
C35 H35A . .9300 ?
C36 H36A . .9300 ?
C33 H33A . .9300 ?
C12 C11 . 1.367(13) ?
C12 C13 . 1.395(13) ?
C12 H12A . .9300 ?
C11 C16 . 1.376(12) ?
C15 C14 . 1.327(14) ?
C15 C16 . 1.381(13) ?
C15 H15A . .9300 ?
C16 H16A . .9300 ?
C13 C14 . 1.367(14) ?
C13 H13A . .9300 ?
C42 C41 . 1.379(11) ?
C42 C43 . 1.385(12) ?
C42 H42A . .9300 ?
C41 C46 . 1.362(12) ?
C43 C44 . 1.347(12) ?
C43 H43A . .9300 ?
C44 C45 . 1.363(12) ?
C46 C45 . 1.369(13) ?
C46 H46A . .9300 ?
C45 H45A . .9300 ?
N2 C21 . 1.428(10) ?
N2 Mo1 2_666 2.144(7) ?
Br2 C24 . 1.897(10) ?
C21 C22 . 1.381(12) ?
C21 C26 . 1.398(11) ?
C22 C23 . 1.406(13) ?
C22 H22A . .9300 ?
C23 C24 . 1.359(13) ?
C23 H23A . .9300 ?
C24 C25 . 1.346(13) ?
C25 C26 . 1.412(12) ?
C25 H25A . .9300 ?
C26 H26A . .9300 ?
