#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001700.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_7001700
loop_
_publ_author_name
'Ray, Debdas'
'Iyer, E. Siva Subramaniam'
'Sadhu, Kalyan K.'
'Bharadwaj, P. K.'
_publ_section_title
;
 Ag(i) induced emission with azines having donor--acceptor--donor
 chromophore
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5683
_journal_paper_doi               10.1039/b820481k
_journal_year                    2009
_chemical_formula_moiety         '2(C18 H23 N4) 2(F6 P) C2 O'
_chemical_formula_sum            'C38 H46 F12 N8 O P2'
_chemical_formula_weight         920.77
_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
_cell_angle_alpha                64.345(5)
_cell_angle_beta                 79.578(5)
_cell_angle_gamma                66.542(5)
_cell_formula_units_Z            1
_cell_length_a                   9.634(5)
_cell_length_b                   11.077(5)
_cell_length_c                   11.728(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     1034.9(8)
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6919
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0813
_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)+(0.1617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.3057
_reflns_number_gt                2640
_reflns_number_total             4928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820481k.txt
_cod_data_source_block           LLHPF6
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38 H46 F12 N8 O1 P2'
_cod_database_code               7001700
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.64008(13) 0.99160(12) 0.27830(11) 0.0284(3) Uani 1 1 d . . .
N1 N -0.2345(4) 1.5648(4) 0.0628(3) 0.0256(8) Uani 1 1 d . . .
N2 N 0.1855(4) 0.9328(4) 0.4250(3) 0.0263(8) Uani 1 1 d . . .
N3 N 0.3047(4) 0.8228(4) 0.5003(3) 0.0259(8) Uani 1 1 d . . .
N4 N 0.7666(4) 0.1893(4) 0.8359(4) 0.0299(9) Uani 1 1 d . . .
F1 F 0.4907(3) 1.0337(3) 0.2082(3) 0.0421(7) Uani 1 1 d . . .
F2 F 0.7251(3) 0.8665(3) 0.2299(3) 0.0408(7) Uani 1 1 d . . .
F3 F 0.5858(3) 0.8821(3) 0.4031(3) 0.0418(7) Uani 1 1 d . . .
F4 F 0.7887(3) 0.9483(3) 0.3510(2) 0.0393(7) Uani 1 1 d . . .
F5 F 0.5535(3) 1.1165(3) 0.3291(3) 0.0476(8) Uani 1 1 d . . .
F6 F 0.6944(3) 1.1011(3) 0.1557(3) 0.0459(8) Uani 1 1 d . . .
C1 C -0.3584(5) 1.5602(5) 0.0114(4) 0.0340(11) Uani 1 1 d . . .
H1A H -0.4201 1.6560 -0.0410 0.051 Uiso 1 1 calc R . .
H1B H -0.4188 1.5178 0.0795 0.051 Uiso 1 1 calc R . .
H1C H -0.3179 1.5038 -0.0383 0.051 Uiso 1 1 calc R . .
C2 C -0.2251(5) 1.7038(4) 0.0286(4) 0.0309(10) Uani 1 1 d . . .
H2A H -0.3071 1.7774 -0.0265 0.046 Uiso 1 1 calc R . .
H2B H -0.1306 1.7057 -0.0140 0.046 Uiso 1 1 calc R . .
H2C H -0.2315 1.7202 0.1036 0.046 Uiso 1 1 calc R . .
C3 C -0.1318(5) 1.4434(4) 0.1401(4) 0.0229(9) Uani 1 1 d . . .
C4 C -0.1421(5) 1.3058(4) 0.1789(4) 0.0239(9) Uani 1 1 d . . .
H4 H -0.2218 1.3000 0.1497 0.029 Uiso 1 1 calc R . .
C5 C -0.0396(5) 1.1839(4) 0.2567(4) 0.0246(9) Uani 1 1 d . . .
H5 H -0.0503 1.0966 0.2791 0.030 Uiso 1 1 calc R . .
C6 C 0.0827(5) 1.1861(4) 0.3045(4) 0.0246(9) Uani 1 1 d . . .
C7 C 0.0955(5) 1.3204(5) 0.2659(4) 0.0284(10) Uani 1 1 d . . .
H7 H 0.1766 1.3254 0.2941 0.034 Uiso 1 1 calc R . .
C8 C -0.0087(5) 1.4441(5) 0.1877(4) 0.0282(10) Uani 1 1 d . . .
H8 H 0.0025 1.5312 0.1655 0.034 Uiso 1 1 calc R . .
C9 C 0.1941(5) 1.0577(5) 0.3867(4) 0.0268(9) Uani 1 1 d . . .
H9 H 0.2747 1.0651 0.4130 0.032 Uiso 1 1 calc R . .
C10 C 0.3092(5) 0.6900(5) 0.5479(4) 0.0272(10) Uani 1 1 d . . .
H10 H 0.2271 0.6755 0.5322 0.033 Uiso 1 1 calc R . .
C11 C 0.4276(5) 0.5675(4) 0.6206(4) 0.0251(9) Uani 1 1 d . . .
C12 C 0.4127(5) 0.4330(4) 0.6661(4) 0.0256(9) Uani 1 1 d . . .
H12 H 0.3255 0.4279 0.6481 0.031 Uiso 1 1 calc R . .
C13 C 0.5251(5) 0.3082(5) 0.7370(4) 0.0277(10) Uani 1 1 d . . .
H13 H 0.5124 0.2207 0.7654 0.033 Uiso 1 1 calc R . .
C14 C 0.6563(5) 0.3115(4) 0.7663(4) 0.0235(9) Uani 1 1 d . . .
C15 C 0.6721(5) 0.4463(5) 0.7199(4) 0.0308(10) Uani 1 1 d . . .
H15 H 0.7600 0.4512 0.7366 0.037 Uiso 1 1 calc R . .
C16 C 0.5605(5) 0.5694(5) 0.6509(4) 0.0276(10) Uani 1 1 d . . .
H16 H 0.5731 0.6568 0.6234 0.033 Uiso 1 1 calc R . .
C17 C 0.7437(5) 0.0533(5) 0.8919(4) 0.0327(11) Uani 1 1 d . . .
H17A H 0.8324 -0.0213 0.9378 0.049 Uiso 1 1 calc R . .
H17B H 0.7254 0.0317 0.8263 0.049 Uiso 1 1 calc R . .
H17C H 0.6582 0.0594 0.9486 0.049 Uiso 1 1 calc R . .
C2S C 1.0491(6) 0.4220(5) 0.5415(5) 0.0406(12) Uani 1 1 d . . .
O2S O 0.9714(8) 0.3281(8) 0.5548(6) 0.0424(17) Uani 0.50 1 d P . .
C18 C 0.9069(5) 0.1881(5) 0.8652(5) 0.0390(12) Uani 1 1 d . . .
H18A H 0.9687 0.0915 0.9156 0.058 Uiso 1 1 calc R . .
H18B H 0.8853 0.2471 0.9114 0.058 Uiso 1 1 calc R . .
H18C H 0.9596 0.2249 0.7881 0.058 Uiso 1 1 calc R . .
HN3 H 0.381(6) 0.830(6) 0.513(5) 0.044(16) Uiso 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'
O O 0.0106 0.0060 '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
F2 P1 F1 90.18(15) . . ?
F2 P1 F6 90.69(17) . . ?
F1 P1 F6 90.62(16) . . ?
F2 P1 F4 90.15(15) . . ?
F1 P1 F4 179.01(16) . . ?
F6 P1 F4 90.31(16) . . ?
F2 P1 F3 89.89(16) . . ?
F1 P1 F3 89.90(16) . . ?
F6 P1 F3 179.22(16) . . ?
F4 P1 F3 89.16(16) . . ?
F2 P1 F5 179.17(17) . . ?
F1 P1 F5 89.88(16) . . ?
F6 P1 F5 90.14(17) . . ?
F4 P1 F5 89.77(16) . . ?
F3 P1 F5 89.28(16) . . ?
C3 N1 C2 121.0(4) . . ?
C3 N1 C1 121.0(4) . . ?
C2 N1 C1 118.0(4) . . ?
C9 N2 N3 113.5(4) . . ?
C10 N3 N2 120.1(4) . . ?
C14 N4 C18 122.7(4) . . ?
C14 N4 C17 120.5(4) . . ?
C18 N4 C17 116.7(4) . . ?
N1 C3 C8 122.2(4) . . ?
N1 C3 C4 122.0(4) . . ?
C8 C3 C4 115.9(4) . . ?
C5 C4 C3 122.1(4) . . ?
C4 C5 C6 121.6(4) . . ?
C5 C6 C7 117.1(4) . . ?
C5 C6 C9 122.7(4) . . ?
C7 C6 C9 120.3(4) . . ?
C8 C7 C6 121.5(4) . . ?
C7 C8 C3 122.0(4) . . ?
N2 C9 C6 122.1(4) . . ?
N3 C10 C11 125.8(4) . . ?
C16 C11 C12 117.1(4) . . ?
C16 C11 C10 124.6(4) . . ?
C12 C11 C10 118.3(4) . . ?
C13 C12 C11 121.3(4) . . ?
C12 C13 C14 121.0(4) . . ?
N4 C14 C13 121.2(4) . . ?
N4 C14 C15 121.1(4) . . ?
C13 C14 C15 117.7(4) . . ?
C16 C15 C14 121.1(4) . . ?
C15 C16 C11 121.6(4) . . ?
O2S C2S C2S 108.3(6) . 2_766 ?
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
P1 F2 1.589(3) . ?
P1 F1 1.589(3) . ?
P1 F6 1.592(3) . ?
P1 F4 1.596(3) . ?
P1 F3 1.605(3) . ?
P1 F5 1.606(3) . ?
N1 C3 1.348(5) . ?
N1 C2 1.449(5) . ?
N1 C1 1.459(5) . ?
N2 C9 1.289(5) . ?
N2 N3 1.380(5) . ?
N3 C10 1.313(5) . ?
N4 C14 1.356(5) . ?
N4 C18 1.447(6) . ?
N4 C17 1.451(6) . ?
C3 C8 1.404(6) . ?
C3 C4 1.429(5) . ?
C4 C5 1.353(6) . ?
C5 C6 1.405(6) . ?
C6 C7 1.407(6) . ?
C6 C9 1.441(6) . ?
C7 C8 1.370(6) . ?
C10 C11 1.410(6) . ?
C11 C16 1.400(6) . ?
C11 C12 1.406(6) . ?
C12 C13 1.383(6) . ?
C13 C14 1.386(6) . ?
C14 C15 1.413(6) . ?
C15 C16 1.364(6) . ?
C2S O2S 1.450(9) . ?
C2S C2S 1.550(10) 2_766 ?
