#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:42:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178720 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/31/4083196.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_4083196
loop_
_publ_author_name
'Wang, Zhe'
'Ng, Sin Wee Benny'
'Jiang, Lu'
'Leong, Wen Jin'
'Zhao, Jin'
'Hor, T. S. Andy'
_publ_section_title
;
 Cyclopentadienyl Molybdenum(II) N,C-Chelating Benzothiazole-Carbene
 Complexes: Synthesis, Structure, and Application in Cyclooctene
 Epoxidation Catalysis
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2457
_journal_paper_doi               10.1021/om401128z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C34 H26 Ag2 Cl2 N6 S2'
_chemical_formula_weight         869.37
_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                107.138(3)
_cell_angle_beta                 102.186(3)
_cell_angle_gamma                107.444(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3758(15)
_cell_length_b                   9.5645(15)
_cell_length_c                   10.1551(16)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.56
_cell_volume                     784.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10251
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.7416
_exptl_absorpt_correction_T_min  0.4489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.438
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0294
_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)+(0.0282P)²+1.5754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3485
_reflns_number_total             3602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401128z_si_001.cif
_cod_data_source_block           b610
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083195--4083202.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083196
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
Ag1 Ag 0.48329(2) -0.00352(2) 0.17492(2) 0.02498(8) Uani 1 1 d .
Cl1 Cl 0.32548(7) 0.04649(7) -0.06089(7) 0.02260(13) Uani 1 1 d .
S1 S 0.65212(8) 0.31816(7) 0.41270(7) 0.02238(14) Uani 1 1 d .
N1 N 0.4016(2) 0.1302(2) 0.4605(2) 0.0196(4) Uani 1 1 d .
N2 N 0.2368(3) -0.1043(3) 0.3223(2) 0.0203(4) Uani 1 1 d .
N3 N 0.5460(3) 0.3927(3) 0.6310(2) 0.0215(4) Uani 1 1 d .
C1 C 0.3665(3) 0.0109(3) 0.3299(3) 0.0200(5) Uani 1 1 d .
C2 C 0.2947(3) 0.0882(3) 0.5327(3) 0.0242(5) Uani 1 1 d .
H2 H 0.2948 0.1511 0.6247 0.029 Uiso 1 1 calc R
C3 C 0.1915(3) -0.0598(3) 0.4450(3) 0.0245(5) Uani 1 1 d .
H3 H 0.1039 -0.1224 0.4633 0.029 Uiso 1 1 calc R
C4 C 0.5251(3) 0.2801(3) 0.5124(3) 0.0198(5) Uani 1 1 d .
C5 C 0.7478(3) 0.5101(3) 0.5454(3) 0.0208(5) Uani 1 1 d .
C6 C 0.8796(3) 0.6321(3) 0.5537(3) 0.0239(5) Uani 1 1 d .
H6 H 0.9281 0.6187 0.4802 0.029 Uiso 1 1 calc R
C7 C 0.9376(3) 0.7746(3) 0.6734(3) 0.0250(5) Uani 1 1 d .
H7 H 1.0281 0.8600 0.6826 0.030 Uiso 1 1 calc R
C8 C 0.8646(3) 0.7942(3) 0.7807(3) 0.0255(5) Uani 1 1 d .
H8 H 0.9062 0.8930 0.8612 0.031 Uiso 1 1 calc R
C9 C 0.7334(3) 0.6725(3) 0.7716(3) 0.0237(5) Uani 1 1 d .
H9 H 0.6841 0.6870 0.8444 0.028 Uiso 1 1 calc R
C10 C 0.6747(3) 0.5275(3) 0.6530(3) 0.0207(5) Uani 1 1 d .
C11 C 0.1618(3) -0.2583(3) 0.1970(3) 0.0270(6) Uani 1 1 d .
H11A H 0.2247 -0.3230 0.2090 0.032 Uiso 1 1 calc R
H11B H 0.1647 -0.2391 0.1068 0.032 Uiso 1 1 calc R
C12 C -0.0069(3) -0.3514(3) 0.1788(3) 0.0208(5) Uani 1 1 d .
C13 C -0.1235(3) -0.2905(3) 0.1583(3) 0.0240(5) Uani 1 1 d .
H13 H -0.0966 -0.1859 0.1597 0.029 Uiso 1 1 calc R
C14 C -0.2793(3) -0.3825(3) 0.1356(3) 0.0256(5) Uani 1 1 d .
H14 H -0.3585 -0.3401 0.1230 0.031 Uiso 1 1 calc R
C15 C -0.3198(3) -0.5362(3) 0.1311(3) 0.0255(5) Uani 1 1 d .
H15 H -0.4266 -0.5990 0.1149 0.031 Uiso 1 1 calc R
C16 C -0.2045(3) -0.5980(3) 0.1503(3) 0.0238(5) Uani 1 1 d .
H16 H -0.2320 -0.7033 0.1469 0.029 Uiso 1 1 calc R
C17 C -0.0486(3) -0.5054(3) 0.1746(3) 0.0221(5) Uani 1 1 d .
H17 H 0.0306 -0.5476 0.1885 0.026 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
C1 Ag1 Cl1 158.50(7) . 2_655
C1 Ag1 Cl1 110.59(7) . .
Cl1 Ag1 Cl1 90.84(2) 2_655 .
Ag1 Cl1 Ag1 89.16(2) 2_655 .
C5 S1 C4 87.62(12) . .
C1 N1 C2 111.8(2) . .
C1 N1 C4 124.2(2) . .
C2 N1 C4 123.9(2) . .
C1 N2 C3 111.8(2) . .
C1 N2 C11 121.1(2) . .
C3 N2 C11 127.1(2) . .
C4 N3 C10 108.9(2) . .
N2 C1 N1 103.7(2) . .
N2 C1 Ag1 125.78(18) . .
N1 C1 Ag1 130.52(18) . .
C3 C2 N1 105.6(2) . .
C2 C3 N2 107.2(2) . .
N3 C4 N1 121.9(2) . .
N3 C4 S1 118.43(19) . .
N1 C4 S1 119.69(19) . .
C6 C5 C10 122.1(2) . .
C6 C5 S1 128.1(2) . .
C10 C5 S1 109.78(19) . .
C5 C6 C7 117.5(2) . .
C6 C7 C8 121.0(2) . .
C9 C8 C7 121.2(2) . .
C8 C9 C10 118.6(3) . .
N3 C10 C9 125.2(2) . .
N3 C10 C5 115.2(2) . .
C9 C10 C5 119.6(2) . .
N2 C11 C12 114.1(2) . .
C17 C12 C13 119.3(2) . .
C17 C12 C11 119.0(2) . .
C13 C12 C11 121.6(2) . .
C14 C13 C12 120.0(2) . .
C15 C14 C13 120.2(3) . .
C16 C15 C14 120.0(2) . .
C15 C16 C17 119.7(2) . .
C16 C17 C12 120.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.094(3) .
Ag1 Cl1 2.4005(7) 2_655
Ag1 Cl1 2.7849(7) .
Cl1 Ag1 2.4005(7) 2_655
S1 C5 1.742(3) .
S1 C4 1.744(3) .
N1 C1 1.366(3) .
N1 C2 1.395(3) .
N1 C4 1.406(3) .
N2 C1 1.343(3) .
N2 C3 1.391(3) .
N2 C11 1.476(3) .
N3 C4 1.288(3) .
N3 C10 1.397(3) .
C2 C3 1.344(4) .
C5 C6 1.389(4) .
C5 C10 1.403(4) .
C6 C7 1.389(4) .
C7 C8 1.401(4) .
C8 C9 1.381(4) .
C9 C10 1.398(4) .
C11 C12 1.505(3) .
C12 C17 1.391(4) .
C12 C13 1.391(4) .
C13 C14 1.389(4) .
C14 C15 1.388(4) .
C15 C16 1.384(4) .
C16 C17 1.388(4) .
