#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004553.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_7004553
loop_
_publ_author_name
'Mayoral, María José'
'Ovejero, Paloma'
'Campo, José Antonio'
'Heras, José Vicente'
'Pinilla, Elena'
'Torres, María Rosario'
'Lodeiro, Carlos'
'Cano, Mercedes'
_publ_section_title
;
 Silver and gold luminescent metallomesogens based on pyrazole ligands
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              6912
_journal_page_last               6924
_journal_paper_doi               10.1039/b808487d
_journal_year                    2008
_chemical_formula_sum            'C26 H32 Ag F2 N4 O4 P'
_chemical_formula_weight         641.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.768(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.047(4)
_cell_length_b                   7.9262(13)
_cell_length_c                   16.167(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2840.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1584
_diffrn_reflns_av_sigmaI/netI    0.1723
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0949P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                1001
_reflns_number_total             2511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808487d.txt
_cod_data_source_block           '[C26H32N4Ag][PO2F2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.0000 0.28882(15) 0.7500 0.0680(5) Uani 1 2 d S . .
P P 0.0000 0.7804(5) 0.7500 0.0618(10) Uani 1 2 d S . .
O2 O 0.0364(3) 0.6919(10) 0.7184(6) 0.108(3) Uani 1 1 d . . .
N1 N 0.0345(3) 0.2837(10) 0.6547(5) 0.0551(19) Uani 1 1 d . . .
O1 O 0.1723(3) 0.9004(10) 0.4369(6) 0.101(3) Uani 1 1 d . . .
N2 N 0.0545(3) 0.4244(10) 0.6309(5) 0.054(2) Uani 1 1 d . . .
H2 H 0.0521 0.5157 0.6720 0.06(3) Uiso 1 1 d R . .
F F 0.0393(3) 0.9058(7) 0.8235(4) 0.0921(19) Uani 1 1 d . . .
C3 C 0.0735(3) 0.3930(12) 0.5659(6) 0.047(2) Uani 1 1 d . . .
C4 C 0.0654(4) 0.2225(13) 0.5488(7) 0.064(3) Uani 1 1 d . . .
H4 H 0.0741 0.1603 0.5078 0.077 Uiso 1 1 calc R . .
C5 C 0.0422(4) 0.1637(13) 0.6039(7) 0.064(3) Uani 1 1 d . . .
H5 H 0.0325 0.0510 0.6059 0.077 Uiso 1 1 calc R . .
C6 C 0.0976(4) 0.5257(13) 0.5309(6) 0.051(2) Uani 1 1 d . . .
C7 C 0.1100(4) 0.6893(14) 0.5690(7) 0.067(3) Uani 1 1 d . . .
H7 H 0.1005 0.7188 0.6163 0.081 Uiso 1 1 calc R . .
C8 C 0.1362(5) 0.8046(14) 0.5361(8) 0.078(3) Uani 1 1 d . . .
H8 H 0.1467 0.9099 0.5646 0.094 Uiso 1 1 calc R . .
C9 C 0.1472(4) 0.7696(16) 0.4629(8) 0.068(3) Uani 1 1 d . . .
C10 C 0.1334(4) 0.6168(17) 0.4230(7) 0.067(3) Uani 1 1 d . . .
H10 H 0.1397 0.5936 0.3718 0.080 Uiso 1 1 calc R . .
C11 C 0.1098(4) 0.4924(13) 0.4575(7) 0.066(3) Uani 1 1 d . . .
H11 H 0.1021 0.3855 0.4307 0.079 Uiso 1 1 calc R . .
C12 C 0.1851(6) 0.8704(18) 0.3611(10) 0.124(5) Uani 1 1 d D . .
H12A H 0.1479 0.8602 0.3030 0.149 Uiso 1 1 calc R . .
H12B H 0.2080 0.7670 0.3712 0.149 Uiso 1 1 calc R . .
C13 C 0.2217(8) 1.0207(17) 0.3568(13) 0.191(8) Uiso 1 1 d D . .
H13A H 0.2597 1.0207 0.4139 0.229 Uiso 1 1 calc R . .
H13B H 0.2309 1.0014 0.3055 0.229 Uiso 1 1 calc R . .
C14 C 0.1950(9) 1.195(2) 0.3448(15) 0.212(9) Uiso 1 1 d D . .
H14A H 0.1913 1.2268 0.3998 0.254 Uiso 1 1 calc R . .
H14B H 0.1553 1.1980 0.2910 0.254 Uiso 1 1 calc R . .
C15 C 0.2377(8) 1.314(2) 0.3307(13) 0.173(7) Uiso 1 1 d D . .
H15A H 0.2743 1.3247 0.3884 0.260 Uiso 1 1 calc R . .
H15B H 0.2190 1.4221 0.3115 0.260 Uiso 1 1 calc R . .
H15C H 0.2467 1.2689 0.2834 0.260 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'
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'
Ag Ag -0.8971 1.1015 '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'
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 Ag N1 177.8(5) . 2_556 ?
O2 P O2 120.8(8) . 2_556 ?
O2 P F 108.4(4) . . ?
O2 P F 109.6(5) 2_556 . ?
O2 P F 109.6(4) . 2_556 ?
O2 P F 108.4(4) 2_556 2_556 ?
F P F 97.6(5) . 2_556 ?
C5 N1 N2 103.6(7) . . ?
C5 N1 Ag 134.3(7) . . ?
N2 N1 Ag 122.0(6) . . ?
C9 O1 C12 117.1(10) . . ?
C3 N2 N1 112.2(7) . . ?
C3 N2 H2 142.4 . . ?
N1 N2 H2 105.2 . . ?
N2 C3 C4 105.2(7) . . ?
N2 C3 C6 121.8(9) . . ?
C4 C3 C6 133.0(9) . . ?
C5 C4 C3 106.0(8) . . ?
C5 C4 H4 127.0 . . ?
C3 C4 H4 127.0 . . ?
N1 C5 C4 113.0(9) . . ?
N1 C5 H5 123.5 . . ?
C4 C5 H5 123.5 . . ?
C11 C6 C7 117.4(9) . . ?
C11 C6 C3 119.7(9) . . ?
C7 C6 C3 122.9(8) . . ?
C6 C7 C8 119.6(10) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 121.9(11) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.5(10) . . ?
C10 C9 O1 125.8(11) . . ?
C8 C9 O1 114.7(12) . . ?
C9 C10 C11 120.6(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 120.9(10) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O1 C12 C13 106.9(13) . . ?
O1 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
O1 C12 H12B 110.3 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C12 118.8(14) . . ?
C14 C13 H13A 107.6 . . ?
C12 C13 H13A 107.6 . . ?
C14 C13 H13B 107.6 . . ?
C12 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
C13 C14 C15 106.7(13) . . ?
C13 C14 H14A 110.4 . . ?
C15 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
Ag N1 2.089(7) . ?
Ag N1 2.089(7) 2_556 ?
P O2 1.420(6) . ?
P O2 1.420(6) 2_556 ?
P F 1.510(5) . ?
P F 1.510(5) 2_556 ?
N1 C5 1.328(11) . ?
N1 N2 1.350(9) . ?
O1 C9 1.376(12) . ?
O1 C12 1.424(14) . ?
N2 C3 1.362(10) . ?
N2 H2 1.0029 . ?
C3 C4 1.375(12) . ?
C3 C6 1.454(12) . ?
C4 C5 1.353(12) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.381(11) . ?
C6 C7 1.407(12) . ?
C7 C8 1.368(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.340(14) . ?
C10 C11 1.393(13) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.524(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.519(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 1.00 1.72 2.702(9) 166.8 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag N1 C5 10.7(9) 2_556 . . . ?
N1 Ag N1 N2 -170.7(6) 2_556 . . . ?
C5 N1 N2 C3 0.7(9) . . . . ?
Ag N1 N2 C3 -178.3(5) . . . . ?
N1 N2 C3 C4 -0.6(10) . . . . ?
N1 N2 C3 C6 -179.1(7) . . . . ?
N2 C3 C4 C5 0.2(10) . . . . ?
C6 C3 C4 C5 178.5(9) . . . . ?
N2 N1 C5 C4 -0.6(11) . . . . ?
Ag N1 C5 C4 178.2(6) . . . . ?
C3 C4 C5 N1 0.3(12) . . . . ?
N2 C3 C6 C11 -172.6(8) . . . . ?
C4 C3 C6 C11 9.3(15) . . . . ?
N2 C3 C6 C7 8.0(13) . . . . ?
C4 C3 C6 C7 -170.1(10) . . . . ?
C11 C6 C7 C8 -3.4(14) . . . . ?
C3 C6 C7 C8 176.0(9) . . . . ?
C6 C7 C8 C9 4.3(15) . . . . ?
C7 C8 C9 C10 -1.6(16) . . . . ?
C7 C8 C9 O1 178.4(9) . . . . ?
C12 O1 C9 C10 -0.4(16) . . . . ?
C12 O1 C9 C8 179.6(10) . . . . ?
C8 C9 C10 C11 -2.0(15) . . . . ?
O1 C9 C10 C11 178.0(9) . . . . ?
C7 C6 C11 C10 0.0(13) . . . . ?
C3 C6 C11 C10 -179.5(8) . . . . ?
C9 C10 C11 C6 2.8(15) . . . . ?
C9 O1 C12 C13 -170.7(11) . . . . ?
O1 C12 C13 C14 -58(2) . . . . ?
C12 C13 C14 C15 -173.0(15) . . . . ?
