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#$Date: 2021-06-30 12:47:55 +0300 (Wed, 30 Jun 2021) $
#$Revision: 266812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563798.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_1563798
loop_
_publ_author_name
'Chowdhury, B.'
'Naskar, K.'
'Mallick, D.'
'Sarkar, K.K.'
'Sen, C.'
'Sinha, C.'
_publ_section_title
;
 Photochromism of
 {bis(diphenylphosphino)methane}(1-alkyl-2-(arylazo)imidazole)silver(I)
 hexaflurophosphate complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              87
_journal_page_last               92
_journal_paper_doi               10.1016/j.ica.2018.07.053
_journal_volume                  483
_journal_year                    2018
_chemical_formula_sum            'C72 H68 Ag2 F12 N8 P6'
_chemical_formula_weight         1674.90
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8952(4)
_cell_length_b                   20.7382(7)
_cell_length_c                   15.9265(5)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.34
_cell_volume                     3597.5(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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25332
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.8046
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0344
_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)+(0.0463P)²+1.9522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                7270
_reflns_number_total             8251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2018-483-87.cif
_cod_data_source_block           7517
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1563798
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.474455(15) 0.408240(8) 0.538002(10) 0.03475(6) Uani 1 1 d . . .
N1 N 0.31399(17) 0.33790(9) 0.57730(12) 0.0379(4) Uani 1 1 d . . .
N2 N 0.23469(19) 0.23918(10) 0.57896(13) 0.0443(5) Uani 1 1 d . . .
N3 N 0.44396(18) 0.24595(9) 0.54203(12) 0.0366(4) Uani 1 1 d . . .
N4 N 0.53030(17) 0.28511(9) 0.53039(11) 0.0337(4) Uani 1 1 d . . .
P1 P 0.43992(5) 0.41020(2) 0.38555(3) 0.02973(12) Uani 1 1 d . . .
P2 P 0.57717(5) 0.44660(2) 0.66411(3) 0.02862(11) Uani 1 1 d . . .
C1 C 0.1944(2) 0.34112(13) 0.59920(16) 0.0443(5) Uani 1 1 d . . .
H1 H 0.1520 0.3794 0.6113 0.053 Uiso 1 1 calc R . .
C2 C 0.1448(2) 0.28079(13) 0.60106(17) 0.0477(6) Uani 1 1 d . . .
H2 H 0.0640 0.2701 0.6150 0.057 Uiso 1 1 calc R . .
C3 C 0.3358(2) 0.27560(11) 0.56535(14) 0.0359(5) Uani 1 1 d . . .
C4 C 0.2232(3) 0.16894(13) 0.5691(2) 0.0579(7) Uani 1 1 d . . .
H4A H 0.3017 0.1513 0.5510 0.069 Uiso 1 1 calc R . .
H4B H 0.1612 0.1596 0.5251 0.069 Uiso 1 1 calc R . .
C5 C 0.1880(5) 0.13690(18) 0.6476(2) 0.0952(14) Uani 1 1 d . . .
H5A H 0.2423 0.1509 0.6932 0.143 Uiso 1 1 calc R . .
H5B H 0.1945 0.0905 0.6410 0.143 Uiso 1 1 calc R . .
H5C H 0.1040 0.1482 0.6603 0.143 Uiso 1 1 calc R . .
C6 C 0.6420(2) 0.25597(10) 0.50574(13) 0.0344(4) Uani 1 1 d . . .
C7 C 0.6513(2) 0.19254(12) 0.47862(16) 0.0446(5) Uani 1 1 d . . .
H7 H 0.5810 0.1664 0.4738 0.054 Uiso 1 1 calc R . .
C8 C 0.7649(3) 0.16832(13) 0.45888(19) 0.0551(7) Uani 1 1 d . . .
H8 H 0.7721 0.1253 0.4413 0.066 Uiso 1 1 calc R . .
C9 C 0.8679(2) 0.20692(14) 0.46481(18) 0.0540(7) Uani 1 1 d . . .
H9 H 0.9452 0.1898 0.4522 0.065 Uiso 1 1 calc R . .
C10 C 0.8580(2) 0.27037(14) 0.48917(17) 0.0496(6) Uani 1 1 d . . .
H10 H 0.9280 0.2968 0.4919 0.059 Uiso 1 1 calc R . .
C11 C 0.7445(2) 0.29508(12) 0.50972(15) 0.0412(5) Uani 1 1 d . . .
H11 H 0.7373 0.3384 0.5263 0.049 Uiso 1 1 calc R . .
C12 C 0.3463(2) 0.47490(10) 0.33729(14) 0.0328(4) Uani 1 1 d . . .
H12A H 0.3243 0.4625 0.2795 0.039 Uiso 1 1 calc R . .
H12B H 0.2699 0.4790 0.3682 0.039 Uiso 1 1 calc R . .
C1A C 0.5733(2) 0.40290(10) 0.31977(15) 0.0353(5) Uani 1 1 d . . .
C2A C 0.6892(2) 0.40980(12) 0.35570(19) 0.0486(6) Uani 1 1 d . . .
H2A H 0.6986 0.4180 0.4135 0.058 Uiso 1 1 calc R . .
C3A C 0.7929(3) 0.40447(15) 0.3058(3) 0.0658(9) Uani 1 1 d . . .
H3A H 0.8718 0.4081 0.3305 0.079 Uiso 1 1 calc R . .
C4A C 0.7800(3) 0.39405(14) 0.2218(2) 0.0667(9) Uani 1 1 d . . .
H4A1 H 0.8498 0.3912 0.1885 0.080 Uiso 1 1 calc R . .
C5A C 0.6652(3) 0.38770(13) 0.18562(19) 0.0598(8) Uani 1 1 d . . .
H5A1 H 0.6568 0.3806 0.1275 0.072 Uiso 1 1 calc R . .
C6A C 0.5620(3) 0.39167(11) 0.23368(16) 0.0451(6) Uani 1 1 d . . .
H6A H 0.4837 0.3868 0.2083 0.054 Uiso 1 1 calc R . .
C1B C 0.34803(19) 0.33891(10) 0.36051(13) 0.0317(4) Uani 1 1 d . . .
C2B C 0.4023(2) 0.28166(11) 0.33409(15) 0.0392(5) Uani 1 1 d . . .
H2B H 0.4869 0.2805 0.3240 0.047 Uiso 1 1 calc R . .
C3B C 0.3319(3) 0.22658(12) 0.32271(17) 0.0495(6) Uani 1 1 d . . .
H3B H 0.3690 0.1882 0.3048 0.059 Uiso 1 1 calc R . .
C4B C 0.2077(3) 0.22767(13) 0.33752(18) 0.0519(6) Uani 1 1 d . . .
H4B1 H 0.1603 0.1902 0.3294 0.062 Uiso 1 1 calc R . .
C5B C 0.1536(2) 0.28381(13) 0.36422(17) 0.0491(6) Uani 1 1 d . . .
H5B1 H 0.0690 0.2846 0.3743 0.059 Uiso 1 1 calc R . .
C6B C 0.2227(2) 0.33893(12) 0.37631(15) 0.0404(5) Uani 1 1 d . . .
H6B H 0.1849 0.3768 0.3953 0.049 Uiso 1 1 calc R . .
C1C C 0.6976(2) 0.39044(10) 0.69714(13) 0.0327(4) Uani 1 1 d . . .
C2C C 0.6596(2) 0.32778(11) 0.71623(15) 0.0402(5) Uani 1 1 d . . .
H2C H 0.5757 0.3173 0.7128 0.048 Uiso 1 1 calc R . .
C3C C 0.7438(3) 0.28115(12) 0.74009(17) 0.0495(6) Uani 1 1 d . . .
H3C H 0.7174 0.2393 0.7533 0.059 Uiso 1 1 calc R . .
C4C C 0.8665(3) 0.29632(14) 0.74442(18) 0.0564(7) Uani 1 1 d . . .
H4C H 0.9243 0.2645 0.7598 0.068 Uiso 1 1 calc R . .
C5C C 0.9053(3) 0.35768(15) 0.7264(2) 0.0596(7) Uani 1 1 d . . .
H5C1 H 0.9894 0.3678 0.7301 0.072 Uiso 1 1 calc R . .
C6C C 0.8208(2) 0.40493(12) 0.70279(18) 0.0474(6) Uani 1 1 d . . .
H6C H 0.8479 0.4469 0.6906 0.057 Uiso 1 1 calc R . .
C1D C 0.4833(2) 0.44849(10) 0.75722(15) 0.0388(5) Uani 1 1 d . . .
C2D C 0.3565(3) 0.44788(11) 0.74898(19) 0.0501(6) Uani 1 1 d . . .
H2D H 0.3186 0.4463 0.6953 0.060 Uiso 1 1 calc R . .
C3D C 0.2851(3) 0.44965(13) 0.8203(3) 0.0723(11) Uani 1 1 d . . .
H3D H 0.1990 0.4498 0.8148 0.087 Uiso 1 1 calc R . .
C4D C 0.3401(4) 0.45111(15) 0.8981(3) 0.0871(14) Uani 1 1 d . . .
H4D H 0.2913 0.4527 0.9460 0.104 Uiso 1 1 calc R . .
C5D C 0.4648(5) 0.45035(15) 0.9076(2) 0.0830(13) Uani 1 1 d . . .
H5D H 0.5014 0.4503 0.9617 0.100 Uiso 1 1 calc R . .
C6D C 0.5386(3) 0.44960(13) 0.83636(16) 0.0581(8) Uani 1 1 d . . .
H6D H 0.6247 0.4498 0.8425 0.070 Uiso 1 1 calc R . .
P3 P 0.0000 0.5000 0.0000 0.0705(4) Uani 1 2 d S . .
F1 F -0.0485(2) 0.46113(13) 0.07715(18) 0.1154(9) Uani 1 1 d . . .
F2 F 0.0402(2) 0.43429(12) -0.04258(19) 0.1080(9) Uani 1 1 d . . .
F3 F 0.13323(19) 0.50558(11) 0.04418(17) 0.0997(7) Uani 1 1 d . . .
P4 P 1.0000 0.5000 0.5000 0.0552(3) Uani 1 2 d S . .
F4 F 0.8574(2) 0.50989(13) 0.50588(19) 0.1124(9) Uani 1 1 d . . .
F5 F 0.9860(3) 0.51011(13) 0.40234(14) 0.1113(9) Uani 1 1 d . . .
F6 F 1.0232(3) 0.57453(10) 0.5103(2) 0.1073(8) 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'
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'
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
N1 Ag1 P2 108.25(5) . .
N1 Ag1 P1 100.10(5) . .
P2 Ag1 P1 151.392(19) . .
N1 Ag1 N4 65.66(6) . .
P2 Ag1 N4 104.82(4) . .
P1 Ag1 N4 90.03(4) . .
C3 N1 C1 105.1(2) . .
C3 N1 Ag1 115.12(15) . .
C1 N1 Ag1 139.03(16) . .
C3 N2 C2 106.3(2) . .
C3 N2 C4 127.0(2) . .
C2 N2 C4 126.7(2) . .
N4 N3 C3 113.31(18) . .
N3 N4 C6 114.44(19) . .
N3 N4 Ag1 116.41(14) . .
C6 N4 Ag1 128.75(14) . .
C1A P1 C1B 104.39(10) . .
C1A P1 C12 105.22(10) . .
C1B P1 C12 101.75(10) . .
C1A P1 Ag1 117.67(8) . .
C1B P1 Ag1 105.88(7) . .
C12 P1 Ag1 119.73(7) . .
C1D P2 C1C 101.13(10) . .
C1D P2 C12 104.83(10) . 3_666
C1C P2 C12 104.30(10) . 3_666
C1D P2 Ag1 115.27(9) . .
C1C P2 Ag1 110.24(7) . .
C12 P2 Ag1 119.08(7) 3_666 .
N1 C1 C2 110.1(2) . .
N2 C2 C1 106.8(2) . .
N1 C3 N2 111.7(2) . .
N1 C3 N3 128.7(2) . .
N2 C3 N3 119.6(2) . .
N2 C4 C5 112.3(3) . .
C11 C6 C7 120.4(2) . .
C11 C6 N4 115.8(2) . .
C7 C6 N4 123.9(2) . .
C8 C7 C6 119.2(2) . .
C7 C8 C9 120.4(2) . .
C10 C9 C8 120.3(2) . .
C9 C10 C11 119.8(2) . .
C6 C11 C10 119.8(2) . .
P2 C12 P1 113.90(11) 3_666 .
C2A C1A C6A 118.9(2) . .
C2A C1A P1 119.2(2) . .
C6A C1A P1 121.88(19) . .
C1A C2A C3A 119.9(3) . .
C4A C3A C2A 120.4(3) . .
C3A C4A C5A 120.0(3) . .
C4A C5A C6A 120.6(3) . .
C5A C6A C1A 120.2(3) . .
C6B C1B C2B 118.6(2) . .
C6B C1B P1 119.66(17) . .
C2B C1B P1 121.41(17) . .
C3B C2B C1B 120.2(2) . .
C4B C3B C2B 120.4(2) . .
C5B C4B C3B 119.7(2) . .
C4B C5B C6B 120.5(2) . .
C5B C6B C1B 120.5(2) . .
C6C C1C C2C 118.8(2) . .
C6C C1C P2 125.00(18) . .
C2C C1C P2 116.19(17) . .
C3C C2C C1C 120.8(2) . .
C4C C3C C2C 119.6(2) . .
C3C C4C C5C 120.4(2) . .
C4C C5C C6C 120.3(3) . .
C1C C6C C5C 120.1(2) . .
C6D C1D C2D 119.8(2) . .
C6D C1D P2 120.1(2) . .
C2D C1D P2 120.1(2) . .
C1D C2D C3D 119.9(3) . .
C4D C3D C2D 120.0(3) . .
C5D C4D C3D 121.0(3) . .
C4D C5D C6D 119.9(3) . .
C1D C6D C5D 119.3(3) . .
F1 P3 F1 180.0 . 3_565
F1 P3 F2 90.28(15) . 3_565
F1 P3 F2 89.73(15) 3_565 3_565
F1 P3 F2 89.72(15) . .
F1 P3 F2 90.27(15) 3_565 .
F2 P3 F2 180.0 3_565 .
F1 P3 F3 90.70(13) . .
F1 P3 F3 89.31(13) 3_565 .
F2 P3 F3 90.40(13) 3_565 .
F2 P3 F3 89.60(13) . .
F1 P3 F3 89.30(13) . 3_565
F1 P3 F3 90.69(13) 3_565 3_565
F2 P3 F3 89.60(13) 3_565 3_565
F2 P3 F3 90.39(13) . 3_565
F3 P3 F3 180.0 . 3_565
F4 P4 F4 179.997(1) . 3_766
F4 P4 F5 91.75(16) . 3_766
F4 P4 F5 88.25(16) 3_766 3_766
F4 P4 F5 88.25(16) . .
F4 P4 F5 91.75(16) 3_766 .
F5 P4 F5 179.997(1) 3_766 .
F4 P4 F6 91.27(15) . .
F4 P4 F6 88.73(15) 3_766 .
F5 P4 F6 90.95(15) 3_766 .
F5 P4 F6 89.06(15) . .
F4 P4 F6 88.73(15) . 3_766
F4 P4 F6 91.27(15) 3_766 3_766
F5 P4 F6 89.06(15) 3_766 3_766
F5 P4 F6 90.94(15) . 3_766
F6 P4 F6 179.996(1) . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.3726(19) .
Ag1 P2 2.4102(5) .
Ag1 P1 2.4482(6) .
Ag1 N4 2.6285(18) .
N1 C3 1.328(3) .
N1 C1 1.359(3) .
N2 C3 1.358(3) .
N2 C2 1.358(3) .
N2 C4 1.470(3) .
N3 N4 1.260(3) .
N3 C3 1.388(3) .
N4 C6 1.422(3) .
P1 C1A 1.818(2) .
P1 C1B 1.824(2) .
P1 C12 1.842(2) .
P2 C1D 1.822(2) .
P2 C1C 1.822(2) .
P2 C12 1.830(2) 3_666
C1 C2 1.363(4) .
C4 C5 1.475(5) .
C6 C11 1.381(3) .
C6 C7 1.389(3) .
C7 C8 1.379(4) .
C8 C9 1.380(4) .
C9 C10 1.377(4) .
C10 C11 1.385(3) .
C12 P2 1.830(2) 3_666
C1A C2A 1.381(4) .
C1A C6A 1.393(4) .
C2A C3A 1.401(4) .
C3A C4A 1.359(5) .
C4A C5A 1.370(5) .
C5A C6A 1.378(4) .
C1B C6B 1.395(3) .
C1B C2B 1.396(3) .
C2B C3B 1.385(3) .
C3B C4B 1.379(4) .
C4B C5B 1.377(4) .
C5B C6B 1.379(3) .
C1C C6C 1.377(3) .
C1C C2C 1.400(3) .
C2C C3C 1.380(3) .
C3C C4C 1.373(4) .
C4C C5C 1.373(4) .
C5C C6C 1.390(4) .
C1D C6D 1.384(4) .
C1D C2D 1.385(4) .
C2D C3D 1.392(4) .
C3D C4D 1.364(6) .
C4D C5D 1.363(6) .
C5D C6D 1.407(4) .
P3 F1 1.572(2) .
P3 F1 1.572(2) 3_565
P3 F2 1.588(2) 3_565
P3 F2 1.589(2) .
P3 F3 1.602(2) .
P3 F3 1.602(2) 3_565
P4 F4 1.572(2) .
P4 F4 1.572(2) 3_766
P4 F5 1.573(2) 3_766
P4 F5 1.573(2) .
P4 F6 1.574(2) .
P4 F6 1.574(2) 3_766
