#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:56:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180523 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/92/7219281.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_7219281
loop_
_publ_author_name
'Asatkar, Ashish K.'
'Panda, Snigdha'
'Zade, Sanjio S.'
_publ_section_title
;
 Bis(methyl)(thia/selena)salen Ag(i) complexes: counter-ion induced
 structural diversity
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1856
_journal_paper_doi               10.1039/C4CE02377C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C18 H20 Ag N2 S2, F6 P'
_chemical_formula_sum            'C18 H20 Ag F6 N2 P S2'
_chemical_formula_weight         581.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-24 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.257(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.488(4)
_cell_length_b                   23.359(9)
_cell_length_c                   7.938(3)
_cell_measurement_reflns_used    4256
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.49
_cell_volume                     2121.2(14)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10775
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, bruker, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.334
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0804
_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)+(0.0156P)²+55.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                3021
_reflns_number_total             3696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02377c2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219279--7219283.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7219281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C2 C 0.5857(5) 0.9186(3) 0.4563(7) 0.019(2) Uani 1 1 d G
C3 C 0.6140(5) 0.9706(3) 0.3854(8) 0.020(2) Uani 1 1 d G
H3 H 0.6840 0.9887 0.4214 0.024 Uiso 1 1 calc R
C4 C 0.5376(6) 0.9956(2) 0.2607(8) 0.022(2) Uani 1 1 d G
H4 H 0.5566 1.0304 0.2132 0.026 Uiso 1 1 calc R
C5 C 0.4330(5) 0.9686(3) 0.2069(7) 0.023(2) Uani 1 1 d G
H5 H 0.3819 0.9854 0.1234 0.027 Uiso 1 1 calc R
C6 C 0.4047(5) 0.9166(3) 0.2778(8) 0.021(2) Uani 1 1 d G
H6 H 0.3346 0.8986 0.2417 0.025 Uiso 1 1 calc R
C7 C 0.4810(6) 0.8916(2) 0.4025(8) 0.018(2) Uani 1 1 d G
C17 C 0.8881(5) 0.6583(2) 0.7444(9) 0.0180(10) Uani 1 1 d G
C16 C 1.0000(5) 0.6390(3) 0.7969(9) 0.027(3) Uani 1 1 d G
H16 H 1.0542 0.6638 0.8522 0.032 Uiso 1 1 calc R
C15 C 1.0308(4) 0.5826(3) 0.7669(9) 0.025(3) Uani 1 1 d G
H15 H 1.1057 0.5697 0.8020 0.030 Uiso 1 1 calc R
C14 C 0.9498(6) 0.5456(2) 0.6843(9) 0.027(3) Uani 1 1 d G
H14 H 0.9705 0.5079 0.6642 0.032 Uiso 1 1 calc R
C13 C 0.8379(5) 0.5649(2) 0.6318(8) 0.020(2) Uani 1 1 d G
H13 H 0.7837 0.5402 0.5765 0.024 Uiso 1 1 calc R
C12 C 0.8071(4) 0.6213(3) 0.6618(8) 0.0180(10) Uani 1 1 d G
Ag1 Ag 0.71530(7) 0.78339(3) 0.53014(11) 0.0185(3) Uani 1 1 d .
S1 S 0.6807(2) 0.88863(11) 0.6292(3) 0.0198(6) Uani 1 1 d .
P1 P 0.1977(3) 0.88048(13) 0.7843(4) 0.0232(7) Uani 1 1 d .
F4 F 0.2074(6) 0.8369(3) 0.9418(8) 0.0285(15) Uani 1 1 d .
F2 F 0.2240(6) 0.9335(3) 0.9128(10) 0.0382(18) Uani 1 1 d .
F5 F 0.1720(7) 0.8271(3) 0.6567(9) 0.0383(17) Uani 1 1 d .
F3 F 0.0610(6) 0.8873(3) 0.8005(11) 0.0418(19) Uani 1 1 d .
F6 F 0.3357(6) 0.8742(3) 0.7674(9) 0.0345(17) Uani 1 1 d .
F1 F 0.1899(7) 0.9243(3) 0.6270(10) 0.047(2) Uani 1 1 d .
C9 C 0.4520(9) 0.7392(4) 0.5616(13) 0.0180(10) Uani 1 1 d .
H9A H 0.3726 0.7383 0.5085 0.022 Uiso 1 1 calc R
H9B H 0.4487 0.7362 0.6830 0.022 Uiso 1 1 calc R
C10 C 0.5191(9) 0.6889(4) 0.5004(13) 0.0180(10) Uani 1 1 d .
H10A H 0.4792 0.6537 0.5252 0.022 Uiso 1 1 calc R
H10B H 0.5208 0.6915 0.3787 0.022 Uiso 1 1 calc R
C8 C 0.4418(9) 0.8343(4) 0.4594(13) 0.017(2) Uani 1 1 d .
H8 H 0.3618 0.8271 0.4482 0.021 Uiso 1 1 calc R
C1 C 0.8074(10) 0.9348(5) 0.6428(15) 0.026(3) Uani 1 1 d .
H1A H 0.8394 0.9358 0.5352 0.039 Uiso 1 1 calc R
H1B H 0.8651 0.9204 0.7272 0.039 Uiso 1 1 calc R
H1C H 0.7850 0.9727 0.6730 0.039 Uiso 1 1 calc R
N1 N 0.5078(8) 0.7945(4) 0.5217(10) 0.0175(19) Uani 1 1 d .
N2 N 0.6394(8) 0.6869(4) 0.5805(12) 0.024(2) Uani 1 1 d .
C11 C 0.6859(9) 0.6364(4) 0.5953(13) 0.0180(10) Uani 1 1 d .
H11 H 0.6376 0.6060 0.5601 0.022 Uiso 1 1 calc R
S2 S 0.8480(2) 0.73056(11) 0.7969(3) 0.0180(6) Uani 1 1 d .
C18 C 0.9812(9) 0.7608(5) 0.9025(14) 0.024(2) Uani 1 1 d .
H18A H 1.0061 0.7381 1.0001 0.036 Uiso 1 1 calc R
H18B H 0.9665 0.7993 0.9371 0.036 Uiso 1 1 calc R
H18C H 1.0413 0.7609 0.8260 0.036 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C3 C2 C7 120.0 . .
C3 C2 S1 119.8(4) . .
C7 C2 S1 120.1(4) . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 C8 113.8(6) . .
C2 C7 C8 126.1(6) . .
C16 C17 C12 120.0 . .
C16 C17 S2 118.8(4) . .
C12 C17 S2 121.1(4) . .
C17 C16 C15 120.0 . .
C16 C15 C14 120.0 . .
C13 C14 C15 120.0 . .
C14 C13 C12 120.0 . .
C13 C12 C17 120.0 . .
C13 C12 C11 114.2(6) . .
C17 C12 C11 125.8(6) . .
N1 Ag1 N2 74.8(3) . .
N1 Ag1 S2 131.3(2) . 4_575
N2 Ag1 S2 104.3(2) . 4_575
N1 Ag1 S1 74.3(2) . .
N2 Ag1 S1 138.1(2) . .
S2 Ag1 S1 117.32(9) 4_575 .
N1 Ag1 S2 123.0(2) . .
N2 Ag1 S2 69.4(2) . .
S2 Ag1 S2 100.08(9) 4_575 .
S1 Ag1 S2 105.97(8) . .
C1 S1 C2 103.9(5) . .
C1 S1 Ag1 115.7(4) . .
C2 S1 Ag1 103.4(2) . .
F3 P1 F4 89.9(4) . .
F3 P1 F6 179.5(4) . .
F4 P1 F6 90.5(4) . .
F3 P1 F1 90.8(4) . .
F4 P1 F1 179.2(4) . .
F6 P1 F1 88.8(4) . .
F3 P1 F2 90.1(4) . .
F4 P1 F2 89.9(4) . .
F6 P1 F2 89.7(4) . .
F1 P1 F2 89.8(4) . .
F3 P1 F5 90.2(4) . .
F4 P1 F5 89.7(4) . .
F6 P1 F5 90.1(4) . .
F1 P1 F5 90.6(4) . .
F2 P1 F5 179.5(5) . .
N1 C9 C10 111.4(8) . .
N2 C10 C9 111.9(9) . .
N1 C8 C7 125.9(9) . .
C8 N1 C9 117.7(9) . .
C8 N1 Ag1 130.4(7) . .
C9 N1 Ag1 110.3(6) . .
C11 N2 C10 115.6(9) . .
C11 N2 Ag1 134.3(7) . .
C10 N2 Ag1 103.5(6) . .
N2 C11 C12 127.9(9) . .
C17 S2 C18 104.3(4) . .
C17 S2 Ag1 103.4(2) . 4_576
C18 S2 Ag1 104.6(4) . 4_576
C17 S2 Ag1 111.8(2) . .
C18 S2 Ag1 123.9(4) . .
Ag1 S2 Ag1 106.83(10) 4_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C3 1.3900 .
C2 C7 1.3900 .
C2 S1 1.814(5) .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 C8 1.496(11) .
C17 C16 1.3900 .
C17 C12 1.3900 .
C17 S2 1.807(5) .
C16 C15 1.3900 .
C15 C14 1.3900 .
C14 C13 1.3900 .
C13 C12 1.3900 .
C12 C11 1.485(12) .
Ag1 N1 2.393(9) .
Ag1 N2 2.462(9) .
Ag1 S2 2.525(3) 4_575
Ag1 S1 2.622(3) .
Ag1 S2 2.782(3) .
S1 C1 1.806(11) .
P1 F3 1.596(7) .
P1 F4 1.607(7) .
P1 F6 1.610(7) .
P1 F1 1.610(7) .
P1 F2 1.615(8) .
P1 F5 1.617(7) .
C9 N1 1.489(12) .
C9 C10 1.510(14) .
C10 N2 1.468(14) .
C8 N1 1.270(13) .
N2 C11 1.296(14) .
S2 C18 1.819(11) .
S2 Ag1 2.525(3) 4_576
