#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/01/2200196.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_2200196
loop_
_publ_author_name
'Lynn, Matthew A.'
'Selby, Hugh D.'
'Carducci, Michael D.'
'Bruck, Michael A.'
'Grittini, Carina'
'Lichtenberger, Dennis L.'
_publ_section_title
Tetrakis[μ-N,N'-bis(4-chlorophenyl)formamidinato-N:N']dimolybdenum(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m57
_journal_page_last               m58
_journal_paper_doi               10.1107/S1600536800021139
_journal_volume                  57
_journal_year                    2001
_chemical_formula_analytical     'C52 H36 Cl8 Mo2 N8'
_chemical_formula_iupac          '[Mo2 (C13 H9 Cl2 N2)4]'
_chemical_formula_moiety         'C52 H36 Cl8 Mo2 N8'
_chemical_formula_structural     '(C13 H9 Cl2 N2)4 Mo2'
_chemical_formula_sum            'C52 H36 Cl8 Mo2 N8'
_chemical_formula_weight         1248.37
_chemical_name_systematic
;
tetrakis-(N,N-di-(4-Cl-phenyl)formamidinato)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                106.61(3)
_cell_angle_beta                 92.04(3)
_cell_angle_gamma                114.55(3)
_cell_formula_units_Z            1
_cell_length_a                   10.347(2)
_cell_length_b                   11.496(2)
_cell_length_c                   12.569(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      20
_cell_volume                     1282.6(6)
_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      23.0(10)
_diffrn_measured_fraction_theta_full 25.0
_diffrn_measured_fraction_theta_max 25.0
_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    .0159
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4498
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .951
_exptl_absorpt_correction_T_max  .833
_exptl_absorpt_correction_T_min  .744
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .20
_refine_diff_density_max         .44
_refine_diff_density_min         -.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          .0266
_refine_ls_R_factor_gt           .0236
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0330P)²+0.5743P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0644
_reflns_number_gt                4196
_reflns_number_total             4498
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6009.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        1282.7(4)
_cod_database_code               2200196
_cod_database_fobs_code          2200196
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 -.090740(17) .440239(17) -.063783(13) .03207(7) Uani d . 1 . . Mo
Cl1 -.30161(11) -.18371(9) -.54433(7) .0947(3) Uani d . 1 . . Cl
Cl3 -.24097(15) .16068(11) -.66765(7) .1148(4) Uani d . 1 . . Cl
N3 .02354(19) .49800(18) -.19250(14) .0392(4) Uani d . 1 . . N
N1 -.04335(19) .26818(18) -.10847(15) .0398(4) Uani d . 1 . . N
C2 .1618(2) .5846(2) -.16174(18) .0415(5) Uani d . 1 . . C
H2 .2160 .6096 -.2159 .050 Uiso calc R 1 . . H
C1 .0668(2) .2794(2) -.04261(18) .0430(5) Uani d . 1 . . C
H1 .0875 .2058 -.0540 .052 Uiso calc R 1 . . H
C11 -.1042(2) .1557(2) -.20989(18) .0407(5) Uani d . 1 . . C
C31 -.0335(2) .4263(2) -.30878(17) .0411(5) Uani d . 1 . . C
C12 -.0216(3) .1010(3) -.2711(2) .0577(6) Uani d . 1 . . C
H12A .0763 .1358 -.2436 .069 Uiso calc R 1 . . H
C35 -.2438(3) .2988(3) -.4557(2) .0635(7) Uani d . 1 . . C
H35A -.3423 .2664 -.4791 .076 Uiso calc R 1 . . H
C15 -.3099(3) -.0021(3) -.3560(2) .0613(7) Uani d . 1 . . C
H15A -.4074 -.0367 -.3848 .074 Uiso calc R 1 . . H
C16 -.2492(3) .1013(2) -.2538(2) .0521(6) Uani d . 1 . . C
H16A -.3070 .1350 -.2137 .063 Uiso calc R 1 . . H
C13 -.0831(3) -.0044(3) -.3722(2) .0647(7) Uani d . 1 . . C
H13A -.0272 -.0417 -.4112 .078 Uiso calc R 1 . . H
C32 .0471(3) .3923(3) -.3859(2) .0638(7) Uani d . 1 . . C
H32A .1451 .4217 -.3630 .077 Uiso calc R 1 . . H
C34 -.1614(4) .2674(3) -.5297(2) .0642(8) Uani d . 1 . . C
C33 -.0164(4) .3150(3) -.4971(2) .0761(9) Uani d . 1 . . C
H33A .0394 .2955 -.5493 .091 Uiso calc R 1 . . H
C36 -.1803(3) .3790(3) -.3459(2) .0523(6) Uani d . 1 . . C
H36A -.2364 .4020 -.2955 .063 Uiso calc R 1 . . H
C14 -.2258(3) -.0536(3) -.4147(2) .0599(7) Uani d . 1 . . C
Cl4 .84649(7) 1.02265(7) .06607(7) .0712(2) Uani d . 1 . . Cl
Cl2 .56040(8) .40108(10) .38273(7) .0755(2) Uani d . 1 . . Cl
N4 .22380(18) .63630(18) -.05369(14) .0377(4) Uani d . 1 . . N
N2 .14781(19) .39444(18) .03926(15) .0408(4) Uani d . 1 . . N
C41 .3708(2) .7349(2) -.02570(18) .0377(4) Uani d . 1 . . C
C21 .2465(2) .3908(2) .11889(18) .0388(5) Uani d . 1 . . C
C43 .5978(2) .8462(2) .1048(2) .0475(5) Uani d . 1 . . C
H43A .6511 .8597 .1721 .057 Uiso calc R 1 . . H
C26 .3940(3) .4623(3) .1259(2) .0482(5) Uani d . 1 . . C
H26A .4286 .5078 .0749 .058 Uiso calc R 1 . . H
C25 .4901(3) .4667(3) .2075(2) .0526(6) Uani d . 1 . . C
H25A .5890 .5156 .2120 .063 Uiso calc R 1 . . H
C22 .1980(3) .3224(3) .1944(2) .0541(6) Uani d . 1 . . C
H22A .0993 .2736 .1905 .065 Uiso calc R 1 . . H
C42 .4518(2) .7577(2) .07538(19) .0419(5) Uani d . 1 . . C
H42A .4071 .7125 .1243 .050 Uiso calc R 1 . . H
C46 .4384(3) .8104(2) -.0931(2) .0478(5) Uani d . 1 . . C
H46A .3851 .8023 -.1582 .057 Uiso calc R 1 . . H
C23 .2935(3) .3252(3) .2754(2) .0598(7) Uani d . 1 . . C
H23A .2597 .2778 .3253 .072 Uiso calc R 1 . . H
C44 .6622(2) .9136(2) .0326(2) .0468(5) Uani d . 1 . . C
C24 .4388(3) .3986(3) .2818(2) .0488(5) Uani d . 1 . . C
C45 .5837(3) .8974(2) -.0648(2) .0532(6) Uani d . 1 . . C
H45A .6285 .9452 -.1121 .064 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'
Cl Cl .1484 .1585 '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 N3 2_565 . 93.63(5) yes
Mo1 Mo1 N1 2_565 . 93.78(6) yes
N3 Mo1 N1 . . 86.82(7) ?
Mo1 Mo1 N2 2_565 2_565 91.62(6) yes
N3 Mo1 N2 . 2_565 89.16(7) ?
N1 Mo1 N2 . 2_565 173.45(6) ?
Mo1 Mo1 N4 2_565 2_565 91.91(5) yes
N3 Mo1 N4 . 2_565 174.15(6) ?
N1 Mo1 N4 . 2_565 90.92(7) ?
N2 Mo1 N4 2_565 2_565 92.58(7) ?
C2 N3 C31 . . 118.96(19) ?
C2 N3 Mo1 . . 117.38(14) ?
C31 N3 Mo1 . . 122.17(14) ?
C1 N1 C11 . . 117.59(19) ?
C1 N1 Mo1 . . 115.89(15) ?
C11 N1 Mo1 . . 125.77(14) ?
N3 C2 N4 . . 120.3(2) ?
N2 C1 N1 . . 120.5(2) ?
C16 C11 C12 . . 117.8(2) ?
C16 C11 N1 . . 119.8(2) ?
C12 C11 N1 . . 122.4(2) ?
C32 C31 C36 . . 118.0(2) ?
C32 C31 N3 . . 123.2(2) ?
C36 C31 N3 . . 118.6(2) ?
C13 C12 C11 . . 120.9(3) ?
C34 C35 C36 . . 119.4(3) ?
C14 C15 C16 . . 119.7(3) ?
C15 C16 C11 . . 121.3(2) ?
C14 C13 C12 . . 119.9(3) ?
C31 C32 C33 . . 120.7(3) ?
C35 C34 C33 . . 121.0(2) ?
C35 C34 Cl3 . . 120.1(2) ?
C33 C34 Cl3 . . 118.9(2) ?
C34 C33 C32 . . 119.7(3) ?
C35 C36 C31 . . 121.1(3) ?
C13 C14 C15 . . 120.4(2) ?
C13 C14 Cl1 . . 119.7(2) ?
C15 C14 Cl1 . . 119.9(2) ?
C2 N4 C41 . . 117.33(18) ?
C2 N4 Mo1 . 2_565 116.63(14) ?
C41 N4 Mo1 . 2_565 126.04(14) ?
C1 N2 C21 . . 116.80(19) ?
C1 N2 Mo1 . 2_565 117.87(15) ?
C21 N2 Mo1 . 2_565 123.95(14) ?
C46 C41 C42 . . 117.8(2) ?
C46 C41 N4 . . 123.8(2) ?
C42 C41 N4 . . 118.39(19) ?
C22 C21 C26 . . 118.5(2) ?
C22 C21 N2 . . 121.1(2) ?
C26 C21 N2 . . 120.4(2) ?
C44 C43 C42 . . 118.7(2) ?
C25 C26 C21 . . 120.8(2) ?
C24 C25 C26 . . 119.4(2) ?
C23 C22 C21 . . 121.1(2) ?
C43 C42 C41 . . 121.5(2) ?
C45 C46 C41 . . 120.8(2) ?
C24 C23 C22 . . 119.3(2) ?
C45 C44 C43 . . 121.0(2) ?
C45 C44 Cl4 . . 119.39(19) ?
C43 C44 Cl4 . . 119.6(2) ?
C23 C24 C25 . . 121.0(2) ?
C23 C24 Cl2 . . 119.7(2) ?
C25 C24 Cl2 . . 119.35(19) ?
C44 C45 C46 . . 120.1(2) ?
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_565 2.0899(12) yes
Mo1 N3 . 2.1342(19) yes
Mo1 N1 . 2.1585(18) yes
Mo1 N2 2_565 2.1602(18) yes
Mo1 N4 2_565 2.1751(18) yes
Cl1 C14 . 1.746(3) ?
Cl3 C34 . 1.741(3) ?
N3 C2 . 1.320(3) ?
N3 C31 . 1.418(3) ?
N1 C1 . 1.323(3) ?
N1 C11 . 1.420(3) ?
C2 N4 . 1.330(3) ?
C1 N2 . 1.323(3) ?
C11 C16 . 1.382(3) ?
C11 C12 . 1.391(3) ?
C31 C32 . 1.378(3) ?
C31 C36 . 1.393(3) ?
C12 C13 . 1.381(4) ?
C35 C34 . 1.358(4) ?
C35 C36 . 1.376(3) ?
C15 C14 . 1.369(4) ?
C15 C16 . 1.381(4) ?
C13 C14 . 1.366(4) ?
C32 C33 . 1.383(4) ?
C34 C33 . 1.365(5) ?
Cl4 C44 . 1.744(2) ?
Cl2 C24 . 1.741(2) ?
N4 C41 . 1.422(3) ?
N4 Mo1 2_565 2.1751(18) ?
N2 C21 . 1.426(3) ?
N2 Mo1 2_565 2.1602(18) ?
C41 C46 . 1.385(3) ?
C41 C42 . 1.392(3) ?
C21 C22 . 1.380(3) ?
C21 C26 . 1.386(3) ?
C43 C44 . 1.372(3) ?
C43 C42 . 1.387(3) ?
C26 C25 . 1.377(3) ?
C25 C24 . 1.370(3) ?
C22 C23 . 1.377(3) ?
C46 C45 . 1.377(3) ?
C23 C24 . 1.370(4) ?
C44 C45 . 1.367(4) ?
