#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:07:47 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350078.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_4350078
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            'C30 H24 Ag Cl N6 O6 P2'
_chemical_formula_weight         769.81
_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                 105.930(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5466(3)
_cell_length_b                   15.6404(4)
_cell_length_c                   11.9157(4)
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      3.76
_cell_volume                     1531.63(9)
_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 0.873
_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  0.0217
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12438
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.629
_diffrn_reflns_theta_min         3.424
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99259
_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    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.103
_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     232
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0412
_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)+(0.0722P)²+1.8635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3276
_reflns_number_total             3769
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9qi00657e3.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350078
_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   0.736
_shelx_estimated_absorpt_t_max   0.840
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.5000 0.5000 0.02069(12) Uani 1 2 d S . P . .
O1 O 0.1264(3) 0.23024(14) 0.7172(2) 0.0371(6) Uani 1 1 d . . . . .
P1 P 0.09715(9) 0.30960(4) 0.64726(6) 0.02105(17) Uani 1 1 d . . . . .
C11 C 0.2249(3) 0.39690(17) 0.7197(2) 0.0196(5) Uani 1 1 d . . . . .
C12 C 0.3521(4) 0.37985(19) 0.8174(2) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.3680 0.3240 0.8499 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4557(4) 0.4462(2) 0.8667(3) 0.0312(7) Uani 1 1 d . . . . .
H13 H 0.5471 0.4360 0.9317 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4243(4) 0.5274(2) 0.8202(3) 0.0278(6) Uani 1 1 d . . . . .
H14 H 0.4923 0.5740 0.8538 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2926(4) 0.53973(18) 0.7241(2) 0.0228(6) Uani 1 1 d . . . . .
H15 H 0.2705 0.5958 0.6933 0.027 Uiso 1 1 calc R U . . .
N1 N 0.1943(3) 0.47562(15) 0.6724(2) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.1400(3) 0.29855(17) 0.5071(2) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.2258(4) 0.2279(2) 0.4863(3) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.2629 0.1854 0.5443 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2557(4) 0.2214(3) 0.3786(3) 0.0442(10) Uani 1 1 d . . . . .
H23 H 0.3148 0.1741 0.3612 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1989(4) 0.2842(3) 0.2965(3) 0.0434(9) Uani 1 1 d . . . . .
H24 H 0.2173 0.2804 0.2216 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1148(4) 0.3528(2) 0.3246(3) 0.0325(7) Uani 1 1 d . . . . .
H25 H 0.0755 0.3957 0.2674 0.039 Uiso 1 1 calc R U . . .
N2 N 0.0865(3) 0.36122(15) 0.4292(2) 0.0234(5) Uani 1 1 d . . . . .
C31 C -0.1118(3) 0.34710(18) 0.6072(2) 0.0224(6) Uani 1 1 d . . . . .
C32 C -0.1698(4) 0.4119(2) 0.6633(3) 0.0271(6) Uani 1 1 d . . . . .
H32 H -0.0987 0.4434 0.7246 0.032 Uiso 1 1 calc R U . . .
C33 C -0.3353(4) 0.4298(2) 0.6272(3) 0.0368(8) Uani 1 1 d . . . . .
H33 H -0.3803 0.4742 0.6631 0.044 Uiso 1 1 calc R U . . .
C34 C -0.4329(4) 0.3816(3) 0.5383(3) 0.0399(8) Uani 1 1 d . . . . .
H34 H -0.5464 0.3926 0.5118 0.048 Uiso 1 1 calc R U . . .
C35 C -0.3645(4) 0.3173(2) 0.4881(3) 0.0370(8) Uani 1 1 d . . . . .
H35 H -0.4333 0.2845 0.4270 0.044 Uiso 1 1 calc R U . . .
N3 N -0.2059(3) 0.29908(18) 0.5215(2) 0.0306(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9790(6) 0.5113(3) 0.9966(5) 0.0581(10) Uani 0.5 1 d D U P A -1
O11 O 1.0089(11) 0.4401(4) 1.0672(6) 0.113(2) Uani 0.5 1 d D U P A -1
O12 O 0.8273(6) 0.5007(4) 0.9090(5) 0.0701(17) Uani 0.5 1 d D U P A -1
O13 O 0.9644(8) 0.5860(4) 1.0590(6) 0.0890(18) Uani 0.5 1 d D U P A -1
O14 O 1.0976(7) 0.5257(5) 0.9359(6) 0.0648(15) Uani 0.5 1 d D U P A -1
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N1 Ag1 N1 180.0 . 3_566 yes
N1 Ag1 N2 87.10(8) . . yes
N1 Ag1 N2 87.10(8) 3_566 3_566 ?
N1 Ag1 N2 92.90(8) . 3_566 yes
N1 Ag1 N2 92.90(8) 3_566 . ?
N2 Ag1 N2 180.00(11) . 3_566 yes
O1 P1 C11 112.19(13) . . ?
O1 P1 C21 113.20(14) . . ?
O1 P1 C31 114.93(14) . . ?
C11 P1 C21 105.23(12) . . ?
C11 P1 C31 107.61(13) . . ?
C21 P1 C31 102.81(13) . . ?
C12 C11 P1 119.1(2) . . ?
N1 C11 P1 117.8(2) . . ?
N1 C11 C12 123.0(3) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 118.6 . . ?
N1 C15 C14 122.7(3) . . ?
N1 C15 H15 118.6 . . ?
C11 N1 Ag1 122.39(18) . . ?
C15 N1 Ag1 119.65(19) . . ?
C15 N1 C11 117.7(2) . . ?
C22 C21 P1 119.5(2) . . ?
N2 C21 P1 116.8(2) . . ?
N2 C21 C22 123.7(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 118.6 . . ?
N2 C25 C24 122.7(3) . . ?
N2 C25 H25 118.6 . . ?
C21 N2 Ag1 118.36(18) . . ?
C25 N2 Ag1 122.8(2) . . ?
C25 N2 C21 117.2(3) . . ?
C32 C31 P1 124.7(2) . . ?
N3 C31 P1 111.1(2) . . ?
N3 C31 C32 124.1(3) . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118.0(3) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 118.6 . . ?
N3 C35 C34 122.9(3) . . ?
N3 C35 H35 118.6 . . ?
C35 N3 C31 117.0(3) . . ?
O11 Cl1 O12 109.3(4) . . ?
O11 Cl1 O13 112.1(4) . . ?
O11 Cl1 O14 113.7(4) . . ?
O13 Cl1 O12 106.6(4) . . ?
O13 Cl1 O14 108.5(4) . . ?
O14 Cl1 O12 106.1(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
Ag1 N1 2.292(2) . yes
Ag1 N1 2.292(2) 3_566 ?
Ag1 N2 2.512(2) . yes
Ag1 N2 2.512(2) 3_566 ?
O1 P1 1.478(2) . ?
P1 C11 1.812(3) . ?
P1 C21 1.813(3) . ?
P1 C31 1.815(3) . ?
C11 C12 1.383(4) . ?
C11 N1 1.349(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 N1 1.344(4) . ?
C21 C22 1.385(4) . ?
C21 N2 1.341(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 N2 1.340(4) . ?
C31 C32 1.379(4) . ?
C31 N3 1.343(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C35 N3 1.335(4) . ?
Cl1 O11 1.376(4) . ?
Cl1 O12 1.433(4) . ?
Cl1 O13 1.408(4) . ?
Cl1 O14 1.415(4) . ?
