#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:52:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180100 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/46/7054668.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_7054668
loop_
_publ_author_name
'Biswal, Debanjana'
'Pramanik, Nikhil Ranjan'
'Chakrabarti, Syamal'
'Chakraborty, Nirmalya'
'Acharya, Krishnendu'
'Mandal, Sudhanshu Sekhar'
'Ghosh, Saktiprosad'
'Drew, Michael G. B.'
'Mondal, Tapan Kumar'
'Biswas, Sujan'
_publ_section_title
;
 Lewis base controlled supramolecular architectures via non-covalent
 interactions of dioxomolybdenum(vi) complexes with an ONS donor ligand:
 DFT calculations and biological study
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              2778
_journal_paper_doi               10.1039/C4NJ02225D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C21 H21 Cl3 Mo N4 O3 S2'
_chemical_formula_weight         643.83
_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
_audit_update_record
;
2014-12-01 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.619(3)
_cell_angle_beta                 96.272(3)
_cell_angle_gamma                90.833(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7755(8)
_cell_length_b                   10.9369(9)
_cell_length_c                   12.4981(10)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.53
_cell_volume                     1308.81(19)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13627
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8897
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rombohedral
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.736
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0478
_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)+(0.1400P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                4945
_reflns_number_total             5484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj02225d2.cif
_cod_data_source_block           2
_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/RSC/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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7054666--7054671.cif.
;
_cod_original_cell_volume        1308.81(18)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7054668
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
C1 C 0.0992(3) 0.2557(3) 0.5681(3) 0.0408(7) Uani 1 1 d .
C2 C 0.0144(4) 0.2110(4) 0.6370(3) 0.0497(8) Uani 1 1 d .
H2 H 0.0009 0.1260 0.6333 0.060 Uiso 1 1 calc R
C3 C -0.0493(4) 0.2928(5) 0.7104(3) 0.0573(10) Uani 1 1 d .
H3 H -0.1063 0.2625 0.7556 0.069 Uiso 1 1 calc R
C4 C -0.0292(4) 0.4186(4) 0.7176(3) 0.0559(10) Uani 1 1 d .
H4 H -0.0726 0.4732 0.7673 0.067 Uiso 1 1 calc R
C5 C 0.0557(4) 0.4639(4) 0.6508(3) 0.0474(8) Uani 1 1 d .
H5 H 0.0688 0.5493 0.6565 0.057 Uiso 1 1 calc R
C6 C 0.1229(3) 0.3837(3) 0.5739(3) 0.0398(7) Uani 1 1 d .
C7 C 0.2146(4) 0.4371(3) 0.5061(3) 0.0391(7) Uani 1 1 d .
C8 C 0.2726(5) 0.5658(4) 0.5438(3) 0.0565(10) Uani 1 1 d .
H8A H 0.3638 0.5715 0.5228 0.085 Uiso 1 1 calc R
H8B H 0.2764 0.5857 0.6219 0.085 Uiso 1 1 calc R
H8C H 0.2151 0.6230 0.5111 0.085 Uiso 1 1 calc R
C9 C 0.3322(3) 0.3837(3) 0.2571(3) 0.0381(7) Uani 1 1 d .
C10 C 0.4636(5) 0.6079(4) 0.2595(4) 0.0603(11) Uani 1 1 d .
H10A H 0.3821 0.6449 0.2871 0.072 Uiso 1 1 calc R
H10B H 0.5271 0.5941 0.3213 0.072 Uiso 1 1 calc R
C11 C 0.5304(4) 0.6944(4) 0.1964(3) 0.0490(8) Uani 1 1 d .
C12 C 0.4596(6) 0.7932(5) 0.1684(4) 0.0662(11) Uani 1 1 d .
H12 H 0.3706 0.8054 0.1869 0.079 Uiso 1 1 calc R
C13 C 0.5196(9) 0.8761(5) 0.1124(5) 0.091(2) Uani 1 1 d .
H13 H 0.4715 0.9435 0.0936 0.109 Uiso 1 1 calc R
C14 C 0.6492(9) 0.8567(6) 0.0858(4) 0.090(2) Uani 1 1 d .
H14 H 0.6896 0.9110 0.0478 0.108 Uiso 1 1 calc R
C15 C 0.7205(6) 0.7599(8) 0.1137(5) 0.092(2) Uani 1 1 d .
H15 H 0.8098 0.7491 0.0956 0.111 Uiso 1 1 calc R
C16 C 0.6622(5) 0.6767(6) 0.1688(4) 0.0693(12) Uani 1 1 d .
H16 H 0.7113 0.6095 0.1872 0.083 Uiso 1 1 calc R
C17 C 0.4610(4) 0.1679(3) 0.5155(3) 0.0457(8) Uani 1 1 d .
H17 H 0.4149 0.1928 0.5764 0.055 Uiso 1 1 calc R
C18 C 0.5960(4) 0.1390(4) 0.5186(3) 0.0516(9) Uani 1 1 d .
H18 H 0.6582 0.1407 0.5807 0.062 Uiso 1 1 calc R
C19 C 0.5035(4) 0.1180(4) 0.3503(3) 0.0457(8) Uani 1 1 d .
H19 H 0.4936 0.1015 0.2743 0.055 Uiso 1 1 calc R
C20 C 0.7512(5) 0.0677(5) 0.3755(5) 0.0711(13) Uani 1 1 d .
H20A H 0.7403 -0.0161 0.3370 0.107 Uiso 1 1 calc R
H20B H 0.8203 0.0718 0.4369 0.107 Uiso 1 1 calc R
H20C H 0.7787 0.1211 0.3275 0.107 Uiso 1 1 calc R
C21 C 0.1291(6) 0.7417(5) 0.9216(4) 0.0736(13) Uani 1 1 d .
H21 H 0.0545 0.7352 0.8616 0.088 Uiso 1 1 calc R
Cl1 Cl 0.1129(2) 0.87622(18) 1.0115(2) 0.1277(8) Uani 1 1 d .
Cl2 Cl 0.2873(2) 0.7407(3) 0.86750(16) 0.1269(8) Uani 1 1 d .
Cl3 Cl 0.1156(4) 0.6172(2) 0.98718(19) 0.1551(12) Uani 1 1 d .
Mo1 Mo 0.16927(3) 0.17094(2) 0.34611(2) 0.03884(15) Uani 1 1 d .
N1 N 0.2424(3) 0.3726(2) 0.4139(2) 0.0352(5) Uani 1 1 d .
N2 N 0.3251(3) 0.4374(3) 0.3568(2) 0.0394(6) Uani 1 1 d .
N3 N 0.4030(3) 0.1547(3) 0.4092(2) 0.0417(6) Uani 1 1 d .
N4 N 0.6222(3) 0.1074(3) 0.4134(3) 0.0479(7) Uani 1 1 d .
O1 O 0.1605(3) 0.1708(2) 0.4995(2) 0.0444(5) Uani 1 1 d .
O2 O 0.0064(3) 0.2191(3) 0.3168(3) 0.0580(7) Uani 1 1 d .
O3 O 0.1710(3) 0.0185(3) 0.2867(3) 0.0600(7) Uani 1 1 d .
S1 S 0.26367(11) 0.23917(9) 0.19236(7) 0.0477(2) Uani 1 1 d .
S2 S 0.41636(11) 0.46057(9) 0.17033(8) 0.0522(3) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
O1 C1 C2 117.1(3)
O1 C1 C6 122.0(3)
C2 C1 C6 120.8(3)
C3 C2 C1 120.1(4)
C3 C2 H2 120.0
C1 C2 H2 120.0
C4 C3 C2 120.6(4)
C4 C3 H3 119.7
C2 C3 H3 119.7
C3 C4 C5 119.9(4)
C3 C4 H4 120.0
C5 C4 H4 120.0
C4 C5 C6 121.5(4)
C4 C5 H5 119.2
C6 C5 H5 119.2
C1 C6 C5 117.0(3)
C1 C6 C7 123.6(3)
C5 C6 C7 119.3(3)
N1 C7 C6 120.1(3)
N1 C7 C8 120.9(3)
C6 C7 C8 119.0(3)
C7 C8 H8A 109.5
C7 C8 H8B 109.5
H8A C8 H8B 109.5
C7 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
N2 C9 S1 128.2(3)
N2 C9 S2 119.4(3)
S1 C9 S2 112.40(19)
C11 C10 S2 109.5(3)
C11 C10 H10A 109.8
S2 C10 H10A 109.8
C11 C10 H10B 109.8
S2 C10 H10B 109.8
H10A C10 H10B 108.2
C12 C11 C16 119.6(4)
C12 C11 C10 119.2(4)
C16 C11 C10 121.1(4)
C11 C12 C13 120.5(6)
C11 C12 H12 119.7
C13 C12 H12 119.7
C14 C13 C12 118.9(6)
C14 C13 H13 120.6
C12 C13 H13 120.6
C15 C14 C13 121.1(5)
C15 C14 H14 119.4
C13 C14 H14 119.4
C14 C15 C16 120.7(6)
C14 C15 H15 119.7
C16 C15 H15 119.7
C11 C16 C15 119.2(6)
C11 C16 H16 120.4
C15 C16 H16 120.4
C18 C17 N3 109.7(3)
C18 C17 H17 125.2
N3 C17 H17 125.2
N4 C18 C17 106.6(3)
N4 C18 H18 126.7
C17 C18 H18 126.7
N3 C19 N4 111.8(3)
N3 C19 H19 124.1
N4 C19 H19 124.1
N4 C20 H20A 109.5
N4 C20 H20B 109.5
H20A C20 H20B 109.5
N4 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
Cl3 C21 Cl1 109.4(3)
Cl3 C21 Cl2 109.7(3)
Cl1 C21 Cl2 111.2(4)
Cl3 C21 H21 108.8
Cl1 C21 H21 108.8
Cl2 C21 H21 108.8
O2 Mo1 O3 106.69(15)
O2 Mo1 O1 97.04(13)
O3 Mo1 O1 105.86(13)
O2 Mo1 N1 90.07(12)
O3 Mo1 N1 160.76(13)
O1 Mo1 N1 80.73(10)
O2 Mo1 N3 165.97(13)
O3 Mo1 N3 87.34(13)
O1 Mo1 N3 78.55(11)
N1 Mo1 N3 76.12(10)
O2 Mo1 S1 96.16(10)
O3 Mo1 S1 91.98(11)
O1 Mo1 S1 153.63(8)
N1 Mo1 S1 76.53(7)
N3 Mo1 S1 83.16(7)
C7 N1 N2 113.4(3)
C7 N1 Mo1 125.7(2)
N2 N1 Mo1 120.87(19)
C9 N2 N1 113.8(3)
C19 N3 C17 105.1(3)
C19 N3 Mo1 127.3(3)
C17 N3 Mo1 127.3(2)
C19 N4 C18 106.8(3)
C19 N4 C20 126.2(4)
C18 N4 C20 127.0(4)
C1 O1 Mo1 126.1(2)
C9 S1 Mo1 99.23(11)
C9 S2 C10 100.73(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.349(4)
C1 C2 1.397(5)
C1 C6 1.404(5)
C2 C3 1.376(6)
C2 H2 0.9300
C3 C4 1.374(7)
C3 H3 0.9300
C4 C5 1.381(6)
C4 H4 0.9300
C5 C6 1.414(5)
C5 H5 0.9300
C6 C7 1.477(5)
C7 N1 1.303(4)
C7 C8 1.491(5)
C8 H8A 0.9600
C8 H8B 0.9600
C8 H8C 0.9600
C9 N2 1.295(4)
C9 S1 1.739(3)
C9 S2 1.744(3)
C10 C11 1.513(5)
C10 S2 1.821(5)
C10 H10A 0.9700
C10 H10B 0.9700
C11 C12 1.366(7)
C11 C16 1.378(6)
C12 C13 1.393(8)
C12 H12 0.9300
C13 C14 1.355(11)
C13 H13 0.9300
C14 C15 1.349(10)
C14 H14 0.9300
C15 C16 1.382(8)
C15 H15 0.9300
C16 H16 0.9300
C17 C18 1.360(6)
C17 N3 1.370(5)
C17 H17 0.9300
C18 N4 1.355(5)
C18 H18 0.9300
C19 N3 1.318(5)
C19 N4 1.348(5)
C19 H19 0.9300
C20 N4 1.442(5)
C20 H20A 0.9600
C20 H20B 0.9600
C20 H20C 0.9600
C21 Cl3 1.713(6)
C21 Cl1 1.716(6)
C21 Cl2 1.753(6)
C21 H21 0.9800
Mo1 O2 1.705(3)
Mo1 O3 1.709(3)
Mo1 O1 1.928(2)
Mo1 N1 2.300(3)
Mo1 N3 2.354(3)
Mo1 S1 2.4387(10)
N1 N2 1.395(4)
