#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:07:47 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350080.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_4350080
loop_
_publ_author_name
'Artem'ev, Alexander V.'
'Ryzhikov, Maxim R.'
'Berezin, Alexey S.'
'Kolesnikov, Ilya E.'
'Samsonenko, Denis G.'
'Bagryanskaya, Irina Yu.'
_publ_section_title
;
 Photoluminescence of Ag(i) complexes with a square-planar coordination
 geometry: the first observation
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2855
_journal_paper_doi               10.1039/C9QI00657E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C31 H24 Ag F3 N6 O5 P2 S'
_chemical_formula_weight         819.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-27 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.786(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8857(4)
_cell_length_b                   15.5795(6)
_cell_length_c                   12.0439(5)
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.8290
_cell_measurement_theta_min      3.6210
_cell_volume                     1587.60(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_min         3.401
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0161P)²+1.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3244
_reflns_number_total             3549
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9qi00657e3.cif
_cod_data_source_block           ag-6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350080
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.750
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.5000 0.5000 0.5000 0.01953(7) Uani 1 2 d S . P
P1 P 0.59480(6) 0.69364(3) 0.64178(5) 0.01786(11) Uani 1 1 d . . .
O1 O 0.6261(2) 0.77407(9) 0.71003(14) 0.0307(4) Uani 1 1 d . . .
N1 N 0.69447(19) 0.52758(11) 0.66802(14) 0.0162(3) Uani 1 1 d . . .
N2 N 0.5741(2) 0.63989(11) 0.42407(15) 0.0239(4) Uani 1 1 d . . .
N3 N 0.2952(2) 0.70354(12) 0.51723(16) 0.0271(4) Uani 1 1 d . . .
C11 C 0.7224(2) 0.60679(12) 0.71522(16) 0.0167(4) Uani 1 1 d . . .
C12 C 0.8482(3) 0.62493(14) 0.81314(18) 0.0244(5) Uani 1 1 d . . .
H12 H 0.8630 0.6810 0.8455 0.029 Uiso 1 1 calc R U .
C13 C 0.9522(3) 0.55925(15) 0.8628(2) 0.0285(5) Uani 1 1 d . . .
H13 H 1.0415 0.5701 0.9286 0.034 Uiso 1 1 calc R U .
C14 C 0.9243(2) 0.47793(14) 0.81537(19) 0.0239(5) Uani 1 1 d . . .
H14 H 0.9941 0.4320 0.8482 0.029 Uiso 1 1 calc R U .
C15 C 0.7938(2) 0.46440(13) 0.71968(18) 0.0189(4) Uani 1 1 d . . .
H15 H 0.7733 0.4079 0.6890 0.023 Uiso 1 1 calc R U .
C21 C 0.6330(2) 0.70249(13) 0.50224(18) 0.0185(4) Uani 1 1 d . . .
C22 C 0.7207(3) 0.77047(14) 0.4817(2) 0.0269(5) Uani 1 1 d . . .
H22 H 0.7608 0.8131 0.5395 0.032 Uiso 1 1 calc R U .
C23 C 0.7488(3) 0.77503(17) 0.3748(2) 0.0347(6) Uani 1 1 d . . .
H23 H 0.8094 0.8207 0.3581 0.042 Uiso 1 1 calc R U .
C24 C 0.6873(3) 0.71210(17) 0.2933(2) 0.0355(6) Uani 1 1 d . . .
H24 H 0.7035 0.7142 0.2189 0.043 Uiso 1 1 calc R U .
C25 C 0.6018(3) 0.64594(16) 0.3209(2) 0.0329(6) Uani 1 1 d . . .
H25 H 0.5605 0.6027 0.2642 0.039 Uiso 1 1 calc R U .
C31 C 0.3917(2) 0.65632(13) 0.60357(17) 0.0176(4) Uani 1 1 d . . .
C32 C 0.3411(2) 0.59147(13) 0.66180(17) 0.0201(4) Uani 1 1 d . . .
H32 H 0.4139 0.5601 0.7225 0.024 Uiso 1 1 calc R U .
C33 C 0.1807(3) 0.57362(15) 0.62891(19) 0.0268(5) Uani 1 1 d . . .
H33 H 0.1409 0.5296 0.6669 0.032 Uiso 1 1 calc R U .
C34 C 0.0798(3) 0.62081(16) 0.5401(2) 0.0297(5) Uani 1 1 d . . .
H34 H -0.0305 0.6095 0.5155 0.036 Uiso 1 1 calc R U .
C35 C 0.1420(3) 0.68508(16) 0.4872(2) 0.0307(5) Uani 1 1 d . . .
H35 H 0.0714 0.7175 0.4265 0.037 Uiso 1 1 calc R U .
S1 S 0.58789(10) 0.52167(5) 0.99679(7) 0.02110(18) Uani 0.5 1 d . . P
C1 C 0.58789(10) 0.52167(5) 0.99679(7) 0.02110(18) Uani 0.5 1 d . . P
F1 F 0.6485(2) 0.47164(12) 0.92511(16) 0.0529(5) Uani 0.5 1 d . . P
F2 F 0.5672(2) 0.60511(11) 0.95792(17) 0.0538(5) Uani 0.5 1 d . . P
F3 F 0.6952(2) 0.52016(13) 1.11135(15) 0.0520(5) Uani 0.5 1 d . . P
O11 O 0.6485(2) 0.47164(12) 0.92511(16) 0.0529(5) Uani 0.5 1 d . . P
O12 O 0.5672(2) 0.60511(11) 0.95792(17) 0.0538(5) Uani 0.5 1 d . . P
O13 O 0.6952(2) 0.52016(13) 1.11135(15) 0.0520(5) Uani 0.5 1 d . . P
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'
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
_geom_angle_publ_flag
N1 Ag1 N1 180.00(6) 3_666 . yes
N1 Ag1 N2 87.00(6) . . yes
N1 Ag1 N2 87.00(6) 3_666 3_666 ?
N1 Ag1 N2 93.00(6) . 3_666 yes
N1 Ag1 N2 93.00(6) 3_666 . ?
N2 Ag1 N2 180.0 3_666 . yes
O1 P1 C11 112.22(9) . . ?
O1 P1 C21 113.16(10) . . ?
O1 P1 C31 114.58(10) . . ?
C11 P1 C21 104.01(9) . . ?
C11 P1 C31 108.05(9) . . ?
C31 P1 C21 103.97(9) . . ?
C11 N1 Ag1 122.81(13) . . ?
C15 N1 Ag1 119.32(13) . . ?
C15 N1 C11 117.71(17) . . ?
C21 N2 Ag1 117.42(13) . . ?
C25 N2 Ag1 122.51(15) . . ?
C25 N2 C21 117.06(19) . . ?
C35 N3 C31 116.8(2) . . ?
N1 C11 P1 118.01(14) . . ?
N1 C11 C12 122.86(19) . . ?
C12 C11 P1 119.05(15) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(2) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.8(2) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C21 P1 116.70(15) . . ?
N2 C21 C22 123.4(2) . . ?
C22 C21 P1 119.90(17) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
N2 C25 C24 123.1(2) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
N3 C31 P1 111.73(15) . . ?
N3 C31 C32 124.19(19) . . ?
C32 C31 P1 123.92(16) . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.9(2) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 123.3(2) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C1 S1 S1 0.0 3_667 3_667 ?
F1 S1 S1 109.67(12) . 3_667 ?
F1 S1 C1 109.67(12) . 3_667 ?
F1 S1 F3 108.82(13) . . ?
F2 S1 S1 110.91(11) . 3_667 ?
F2 S1 C1 110.91(11) . 3_667 ?
F2 S1 F1 110.85(13) . . ?
F2 S1 F3 109.10(14) . . ?
F3 S1 S1 107.40(11) . 3_667 ?
F3 S1 C1 107.40(11) . 3_667 ?
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
Ag1 N1 2.2648(16) . yes
Ag1 N1 2.2648(16) 3_666 ?
Ag1 N2 2.5273(17) . yes
Ag1 N2 2.5273(17) 3_666 ?
P1 O1 1.4777(15) . ?
P1 C11 1.813(2) . ?
P1 C21 1.818(2) . ?
P1 C31 1.816(2) . ?
N1 C11 1.350(3) . ?
N1 C15 1.341(3) . ?
N2 C21 1.345(3) . ?
N2 C25 1.341(3) . ?
N3 C31 1.347(3) . ?
N3 C35 1.329(3) . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9500 . ?
S1 S1 1.7248(17) 3_667 ?
S1 C1 1.7248(17) 3_667 ?
S1 F1 1.3880(18) . ?
S1 F2 1.3749(18) . ?
S1 F3 1.4177(18) . ?
