#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:35:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179068 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303089.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_4303089
loop_
_publ_author_name
'Treffly B. Ditri'
'Brian J. Fox'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
Effective Control of Ligation and Geometric Isomerism: Direct Comparison of
Steric Properties Associated with Bis-mesityl and
Bis-diisopropylphenyl m-Terphenyl Isocyanides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8362
_journal_page_last               8375
_journal_paper_doi               10.1021/ic9010828
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C78 H75 Mo N3 O3'
_chemical_formula_weight         1198.35
_chemical_name_common            mer-Mo(CO)3(CNArMes2)3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.2460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3865(11)
_cell_length_b                   16.6448(14)
_cell_length_c                   16.2852(14)
_cell_measurement_reflns_used    7007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.25
_cell_volume                     3313.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.706
_diffrn_measured_fraction_theta_max 0.706
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13398
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0516
_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)+(0.0326P)²+2.0059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4135
_reflns_number_total             6054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010828_si_002_07.cif
_cod_data_source_block           jfig197
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 21/m'
_cod_database_code               4303089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Mo1 Mo 0.32285(3) 0.2500 0.29292(3) 0.01648(12) Uani 1 2 d S . .
C1 C 0.1496(4) 0.2500 0.2725(3) 0.0169(11) Uani 1 2 d S . .
O1 O 0.5824(3) 0.2500 0.3171(3) 0.0470(12) Uani 1 2 d S . .
N1 N 0.0554(3) 0.2500 0.2559(2) 0.0155(9) Uani 1 2 d S . .
O2 O 0.3221(2) 0.44116(15) 0.28793(17) 0.0331(6) Uani 1 1 d . . .
N2 N 0.3239(3) 0.2500 0.0935(3) 0.0145(9) Uani 1 2 d S . .
C2 C 0.3200(3) 0.2500 0.1651(3) 0.0142(10) Uani 1 2 d S . .
N3 N 0.3214(3) 0.2500 0.4923(3) 0.0189(9) Uani 1 2 d S . .
C3 C 0.3250(3) 0.2500 0.4207(3) 0.0183(11) Uani 1 2 d S . .
C4 C 0.4884(4) 0.2500 0.3086(3) 0.0266(13) Uani 1 2 d S . .
C5 C 0.3219(3) 0.3724(2) 0.2912(2) 0.0221(8) Uani 1 1 d . . .
C6 C -0.0315(3) 0.5201(2) 0.3070(3) 0.0368(10) Uani 1 1 d . . .
H6 H -0.0517 0.5508 0.3513 0.044 Uiso 1 1 calc R . .
C7 C 0.0783(3) 0.5034(2) 0.2019(3) 0.0369(11) Uani 1 1 d . . .
H7 H 0.1340 0.5227 0.1731 0.044 Uiso 1 1 calc R . .
C8 C 0.1780(3) 0.3951(2) -0.1004(2) 0.0316(10) Uani 1 1 d . . .
H8A H 0.1130 0.4277 -0.1196 0.047 Uiso 1 1 calc R . .
H8B H 0.1557 0.3433 -0.0798 0.047 Uiso 1 1 calc R . .
H8C H 0.2182 0.3859 -0.1467 0.047 Uiso 1 1 calc R . .
C9 C 0.1279(3) 0.3886(2) 0.4600(2) 0.0310(9) Uani 1 1 d . . .
H9A H 0.1110 0.3449 0.4962 0.047 Uiso 1 1 calc R . .
H9B H 0.1412 0.3664 0.4068 0.047 Uiso 1 1 calc R . .
H9C H 0.0661 0.4260 0.4501 0.047 Uiso 1 1 calc R . .
C10 C 0.5121(3) 0.4068(2) 0.1234(2) 0.0317(10) Uani 1 1 d . . .
H10A H 0.4957 0.3566 0.1503 0.047 Uiso 1 1 calc R . .
H10B H 0.5466 0.4447 0.1656 0.047 Uiso 1 1 calc R . .
H10C H 0.5620 0.3957 0.0838 0.047 Uiso 1 1 calc R . .
C11 C 0.0655(3) 0.3834(2) 0.1096(2) 0.0331(10) Uani 1 1 d . . .
H11A H 0.0625 0.4183 0.0608 0.050 Uiso 1 1 calc R . .
H11B H 0.0165 0.3375 0.0956 0.050 Uiso 1 1 calc R . .
H11C H 0.1405 0.3641 0.1265 0.050 Uiso 1 1 calc R . .
C12 C 0.4509(4) 0.2500 -0.1274(3) 0.0309(14) Uani 1 2 d S . .
H12 H 0.4842 0.2500 -0.1760 0.037 Uiso 1 2 calc SR . .
C14 C 0.3445(3) 0.5516(2) 0.5070(2) 0.0278(9) Uani 1 1 d . . .
C15 C 0.4111(3) 0.5185(2) 0.5742(2) 0.0289(9) Uani 1 1 d . . .
H15 H 0.4748 0.5470 0.5984 0.035 Uiso 1 1 calc R . .
C16 C 0.3889(3) 0.4452(2) 0.6081(2) 0.0245(9) Uani 1 1 d . . .
C17 C 0.2826(3) 0.5559(2) 0.0579(2) 0.0261(9) Uani 1 1 d . . .
C18 C 0.2554(3) 0.5075(2) 0.4701(2) 0.0267(9) Uani 1 1 d . . .
H18 H 0.2105 0.5284 0.4221 0.032 Uiso 1 1 calc R . .
C19 C -0.0829(3) 0.4469(2) 0.2869(2) 0.0262(9) Uani 1 1 d . . .
C20 C -0.2683(4) 0.2500 0.1386(3) 0.0283(13) Uani 1 2 d S . .
H20 H -0.3418 0.2500 0.1106 0.034 Uiso 1 2 calc SR . .
C21 C 0.2220(3) 0.5147(2) -0.0073(2) 0.0258(9) Uani 1 1 d . . .
H21 H 0.1582 0.5393 -0.0369 0.031 Uiso 1 1 calc R . .
C22 C 0.2123(4) 0.2500 0.7201(3) 0.0247(12) Uani 1 2 d S . .
H22 H 0.1853 0.2500 0.7714 0.030 Uiso 1 2 calc SR . .
C23 C 0.3750(3) 0.5180(2) 0.1007(2) 0.0262(9) Uani 1 1 d . . .
H23 H 0.4167 0.5446 0.1469 0.031 Uiso 1 1 calc R . .
C24 C -0.2145(3) 0.3218(2) 0.1590(2) 0.0259(9) Uani 1 1 d . . .
H24 H -0.2520 0.3710 0.1451 0.031 Uiso 1 1 calc R . .
C25 C 0.4265(3) 0.3218(2) -0.0917(2) 0.0253(9) Uani 1 1 d . . .
H25 H 0.4415 0.3709 -0.1174 0.030 Uiso 1 1 calc R . .
C26 C 0.0304(3) 0.4297(2) 0.1794(2) 0.0267(9) Uani 1 1 d . . .
C27 C 0.2291(3) 0.4328(2) 0.5015(2) 0.0233(8) Uani 1 1 d . . .
C28 C 0.2319(3) 0.3221(2) 0.6830(2) 0.0236(8) Uani 1 1 d . . .
H28 H 0.2177 0.3711 0.7091 0.028 Uiso 1 1 calc R . .
C30 C 0.2969(3) 0.4015(2) 0.5702(2) 0.0204(8) Uani 1 1 d . . .
C31 C 0.2506(3) 0.4386(2) -0.0312(2) 0.0216(8) Uani 1 1 d . . .
C32 C -0.0517(2) 0.4014(2) 0.2224(2) 0.0218(8) Uani 1 1 d . . .
C33 C 0.4081(3) 0.4424(2) 0.0781(2) 0.0211(8) Uani 1 1 d . . .
C34 C 0.2718(2) 0.3238(2) 0.6083(2) 0.0189(8) Uani 1 1 d . . .
C35 C 0.2881(3) 0.2500 0.5707(3) 0.0175(11) Uani 1 2 d S . .
C36 C 0.3462(2) 0.4030(2) 0.0120(2) 0.0186(8) Uani 1 1 d . . .
C37 C 0.3806(2) 0.3239(2) -0.0193(2) 0.0176(8) Uani 1 1 d . . .
C39 C -0.1065(2) 0.3236(2) 0.1996(2) 0.0204(8) Uani 1 1 d . . .
C40 C -0.0549(3) 0.2500 0.2182(3) 0.0174(11) Uani 1 2 d S . .
C42 C 0.3618(3) 0.2500 0.0178(3) 0.0168(11) Uani 1 2 d S . .
C44 C 0.0478(3) 0.5499(2) 0.2648(3) 0.0378(11) Uani 1 1 d . . .
C95 C 0.4644(3) 0.4123(2) 0.6823(3) 0.0371(10) Uani 1 1 d . . .
H5A H 0.5339 0.4417 0.6893 0.056 Uiso 1 1 calc R . .
H5B H 0.4779 0.3552 0.6734 0.056 Uiso 1 1 calc R . .
H5C H 0.4305 0.4187 0.7323 0.056 Uiso 1 1 calc R . .
C96 C -0.1669(3) 0.4161(3) 0.3367(3) 0.0425(11) Uani 1 1 d . . .
H4A H -0.2391 0.4159 0.3017 0.064 Uiso 1 1 calc R . .
H4B H -0.1685 0.4510 0.3849 0.064 Uiso 1 1 calc R . .
H4C H -0.1477 0.3613 0.3557 0.064 Uiso 1 1 calc R . .
C97 C 0.2522(3) 0.6398(2) 0.0800(3) 0.0426(11) Uani 1 1 d . . .
H3A H 0.2889 0.6787 0.0486 0.064 Uiso 1 1 calc R . .
H3B H 0.2750 0.6487 0.1397 0.064 Uiso 1 1 calc R . .
H3C H 0.1728 0.6467 0.0659 0.064 Uiso 1 1 calc R . .
C98 C 0.3680(3) 0.6341(2) 0.4750(3) 0.0430(11) Uani 1 1 d . . .
H2A H 0.3354 0.6751 0.5066 0.064 Uiso 1 1 calc R . .
H2B H 0.3364 0.6383 0.4160 0.064 Uiso 1 1 calc R . .
H2C H 0.4472 0.6424 0.4816 0.064 Uiso 1 1 calc R . .
C99 C 0.0993(4) 0.6320(3) 0.2858(3) 0.0633(15) Uani 1 1 d . . .
H1A H 0.1781 0.6290 0.2848 0.095 Uiso 1 1 calc R . .
H1B H 0.0869 0.6482 0.3414 0.095 Uiso 1 1 calc R . .
H1C H 0.0660 0.6715 0.2448 0.095 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'
O O 0.0106 0.0060 '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
C4 Mo1 C5 90.29(9) . . ?
C4 Mo1 C5 90.29(9) . 4_565 ?
C5 Mo1 C5 178.4(2) . 4_565 ?
C4 Mo1 C2 88.86(18) . . ?
C5 Mo1 C2 89.27(10) . . ?
C5 Mo1 C2 89.27(10) 4_565 . ?
C4 Mo1 C3 91.39(18) . . ?
C5 Mo1 C3 90.73(10) . . ?
C5 Mo1 C3 90.73(10) 4_565 . ?
C2 Mo1 C3 179.75(17) . . ?
C4 Mo1 C1 178.2(2) . . ?
C5 Mo1 C1 89.69(9) . . ?
C5 Mo1 C1 89.69(9) 4_565 . ?
C2 Mo1 C1 89.34(16) . . ?
C3 Mo1 C1 90.41(17) . . ?
N1 C1 Mo1 175.6(4) . . ?
C1 N1 C40 167.7(4) . . ?
C2 N2 C42 162.9(4) . . ?
N2 C2 Mo1 176.7(4) . . ?
C3 N3 C35 165.3(4) . . ?
N3 C3 Mo1 177.1(4) . . ?
O1 C4 Mo1 179.7(4) . . ?
O2 C5 Mo1 178.0(3) . . ?
C44 C6 C19 122.3(4) . . ?
C44 C7 C26 122.3(4) . . ?
C25 C12 C25 119.5(4) . 4_565 ?
C15 C14 C18 118.0(3) . . ?
C15 C14 C98 120.9(4) . . ?
C18 C14 C98 121.1(4) . . ?
C14 C15 C16 122.5(3) . . ?
C15 C16 C30 118.6(4) . . ?
C15 C16 C95 120.2(3) . . ?
C30 C16 C95 121.2(3) . . ?
C21 C17 C23 117.5(3) . . ?
C21 C17 C97 121.2(4) . . ?
C23 C17 C97 121.2(4) . . ?
C14 C18 C27 121.9(4) . . ?
C6 C19 C32 118.6(3) . . ?
C6 C19 C96 120.2(3) . . ?
C32 C19 C96 121.2(3) . . ?
C24 C20 C24 119.6(5) . 4_565 ?
C17 C21 C31 122.5(3) . . ?
C28 C22 C28 120.5(4) . 4_565 ?
C17 C23 C33 122.1(4) . . ?
C20 C24 C39 121.4(4) . . ?
C12 C25 C37 121.7(3) . . ?
C7 C26 C32 118.6(4) . . ?
C7 C26 C11 119.5(3) . . ?
C32 C26 C11 121.9(3) . . ?
C30 C27 C18 118.7(3) . . ?
C30 C27 C9 121.9(3) . . ?
C18 C27 C9 119.4(3) . . ?
C22 C28 C34 120.9(3) . . ?
C27 C30 C16 120.1(3) . . ?
C27 C30 C34 121.5(3) . . ?
C16 C30 C34 118.3(3) . . ?
C21 C31 C36 118.5(3) . . ?
C21 C31 C8 119.9(3) . . ?
C36 C31 C8 121.5(3) . . ?
C19 C32 C26 120.2(3) . . ?
C19 C32 C39 119.3(3) . . ?
C26 C32 C39 120.5(3) . . ?
C36 C33 C23 119.0(3) . . ?
C36 C33 C10 121.4(3) . . ?
C23 C33 C10 119.6(3) . . ?
C28 C34 C35 117.6(3) . . ?
C28 C34 C30 120.8(3) . . ?
C35 C34 C30 121.7(3) . . ?
C34 C35 C34 122.4(4) . 4_565 ?
C34 C35 N3 118.8(2) . . ?
C34 C35 N3 118.8(2) 4_565 . ?
C33 C36 C31 120.4(3) . . ?
C33 C36 C37 121.9(3) . . ?
C31 C36 C37 117.6(3) . . ?
C25 C37 C42 117.4(3) . . ?
C25 C37 C36 119.2(3) . . ?
C42 C37 C36 123.2(3) . . ?
C40 C39 C24 117.1(3) . . ?
C40 C39 C32 122.6(3) . . ?
C24 C39 C32 120.3(3) . . ?
C39 C40 C39 123.2(4) . 4_565 ?
C39 C40 N1 118.4(2) . . ?
C39 C40 N1 118.4(2) 4_565 . ?
N2 C42 C37 119.0(2) . . ?
N2 C42 C37 119.0(2) . 4_565 ?
C37 C42 C37 122.0(4) . 4_565 ?
C6 C44 C7 118.0(4) . . ?
C6 C44 C99 121.1(4) . . ?
C7 C44 C99 120.9(4) . . ?
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 C4 2.025(5) . ?
Mo1 C5 2.038(4) . ?
Mo1 C5 2.038(4) 4_565 ?
Mo1 C2 2.077(5) . ?
Mo1 C3 2.077(5) . ?
Mo1 C1 2.118(5) . ?
C1 N1 1.155(5) . ?
O1 C4 1.150(5) . ?
N1 C40 1.405(6) . ?
O2 C5 1.145(4) . ?
N2 C2 1.174(5) . ?
N2 C42 1.388(6) . ?
N3 C3 1.174(6) . ?
N3 C35 1.403(6) . ?
C6 C44 1.378(5) . ?
C6 C19 1.390(5) . ?
C7 C44 1.384(6) . ?
C7 C26 1.387(5) . ?
C8 C31 1.509(5) . ?
C9 C27 1.515(5) . ?
C10 C33 1.499(5) . ?
C11 C26 1.495(5) . ?
C12 C25 1.383(4) . ?
C12 C25 1.383(4) 4_565 ?
C14 C15 1.376(5) . ?
C14 C18 1.379(5) . ?
C14 C98 1.514(5) . ?
C15 C16 1.384(5) . ?
C16 C30 1.408(5) . ?
C16 C95 1.507(5) . ?
C17 C21 1.381(5) . ?
C17 C23 1.391(5) . ?
C17 C97 1.506(5) . ?
C18 C27 1.403(5) . ?
C19 C32 1.399(5) . ?
C19 C96 1.507(5) . ?
C20 C24 1.383(4) . ?
C20 C24 1.383(4) 4_565 ?
C21 C31 1.387(5) . ?
C22 C28 1.382(4) . ?
C22 C28 1.382(4) 4_565 ?
C23 C33 1.392(5) . ?
C24 C39 1.394(5) . ?
C25 C37 1.390(4) . ?
C26 C32 1.405(4) . ?
C27 C30 1.388(5) . ?
C28 C34 1.385(4) . ?
C30 C34 1.489(4) . ?
C31 C36 1.408(5) . ?
C32 C39 1.482(5) . ?
C33 C36 1.383(5) . ?
C34 C35 1.401(4) . ?
C35 C34 1.401(4) 4_565 ?
C36 C37 1.498(4) . ?
C37 C42 1.406(4) . ?
C39 C40 1.393(4) . ?
C40 C39 1.393(4) 4_565 ?
C42 C37 1.406(4) 4_565 ?
C44 C99 1.523(5) . ?
