#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210946.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_7210946
loop_
_publ_author_name
'Niranjana, P.'
'Pati, Anita'
'Porwal, Suheel K.'
'Ramkumar, Venkatachalam'
'Gharpure, Santosh J.'
'Chand, Dillip Kumar'
_publ_section_title
;
 Coordination polymers via self-assembly of silver(i) and
 cis-bis-nitrile-oxa-bowl derivatives
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9623
_journal_paper_doi               10.1039/c3ce41003j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C17 H16 Ag N2 O3, F6 P'
_chemical_formula_sum            'C17 H16 Ag F6 N2 O3 P'
_chemical_formula_weight         549.16
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5994(5)
_cell_length_b                   9.9972(5)
_cell_length_c                   14.0444(7)
_cell_measurement_reflns_used    4715
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.08
_cell_volume                     1909.42(15)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS (Bruker,2004)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.111
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0968P)²+3.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                1986
_reflns_number_total             2348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41003j.txt
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ac 2 '
_cod_original_sg_symbol_H-M      Pmna
_cod_database_code               7210946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y, z'
'x-1/2, -y, 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
Ag01 Ag 0.5000 0.33364(6) 0.93987(4) 0.0597(3) Uani 1 2 d S
P1 P 0.2500 0.61670(17) 0.7500 0.0483(4) Uani 1 2 d S
O1 O 0.14475(19) 0.1017(2) 0.90950(19) 0.0353(6) Uani 1 1 d .
C4 C 0.1093(2) 0.1892(3) 0.8342(2) 0.0295(7) Uani 1 1 d .
H4 H 0.1664 0.2255 0.8002 0.035 Uiso 1 1 calc R
O2 O 0.5000 0.5665(6) 0.8855(4) 0.0632(13) Uani 1 2 d S
C3 C 0.0566(2) 0.3052(3) 0.8841(2) 0.0284(7) Uani 1 1 d .
H3 H 0.0806 0.3903 0.8584 0.034 Uiso 1 1 calc R
F3 F 0.1355(3) 0.6135(5) 0.7711(3) 0.0975(13) Uani 1 1 d .
C6 C 0.0514(2) 0.1048(3) 0.7659(2) 0.0309(7) Uani 1 1 d .
C1 C 0.1709(3) 0.1876(3) 0.9857(3) 0.0340(7) Uani 1 1 d .
H1 H 0.1726 0.1367 1.0453 0.041 Uiso 1 1 calc R
C7 C 0.1011(3) 0.0231(5) 0.7027(3) 0.0488(10) Uani 1 1 d .
H7 H 0.1695 0.0233 0.7021 0.059 Uiso 1 1 calc R
C9 C 0.0000 0.2358(6) 1.0422(4) 0.0401(11) Uani 1 2 d S
H9A H 0.0000 0.1388 1.0405 0.048 Uiso 1 2 calc SR
H9B H 0.0000 0.2646 1.1082 0.048 Uiso 1 2 calc SR
N1 N 0.3464(3) 0.2818(4) 0.9490(3) 0.0497(9) Uani 1 1 d .
C10 C 0.2697(3) 0.2446(4) 0.9661(3) 0.0389(8) Uani 1 1 d .
C2 C 0.0899(2) 0.2912(3) 0.9901(3) 0.0332(7) Uani 1 1 d .
H2 H 0.1126 0.3763 1.0170 0.040 Uiso 1 1 calc R
C8 C 0.0505(4) -0.0590(5) 0.6401(4) 0.0612(13) Uani 1 1 d .
H8 H 0.0848 -0.1139 0.5982 0.073 Uiso 1 1 calc R
F1 F 0.2632(5) 0.5119(10) 0.8214(8) 0.303(8) Uani 1 1 d .
F2 F 0.2644(5) 0.7147(12) 0.8253(6) 0.246(6) Uani 1 1 d .
H1O H 0.454(4) 0.580(6) 0.856(4) 0.055(15) 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'
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'
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 Ag01 N1 151.3(2) 7_655 .
N1 Ag01 O2 104.30(12) 7_655 .
N1 Ag01 O2 104.30(12) . .
F2 P1 F2 95.3(11) . 4_556
F2 P1 F1 88.2(7) . .
F2 P1 F1 176.5(9) 4_556 .
F2 P1 F1 176.5(8) . 4_556
F2 P1 F1 88.2(7) 4_556 4_556
F1 P1 F1 88.4(11) . 4_556
F2 P1 F3 91.0(3) . 4_556
F2 P1 F3 90.6(3) 4_556 4_556
F1 P1 F3 89.6(3) . 4_556
F1 P1 F3 88.8(3) 4_556 4_556
F2 P1 F3 90.6(3) . .
F2 P1 F3 91.0(3) 4_556 .
F1 P1 F3 88.8(3) . .
F1 P1 F3 89.6(4) 4_556 .
F3 P1 F3 177.7(4) 4_556 .
C1 O1 C4 105.6(2) . .
O1 C4 C6 107.5(2) . .
O1 C4 C3 106.1(3) . .
C6 C4 C3 118.2(3) . .
O1 C4 H4 108.2 . .
C6 C4 H4 108.2 . .
C3 C4 H4 108.2 . .
Ag01 O2 H1O 109(4) . .
C4 C3 C3 117.85(17) . 7
C4 C3 C2 103.5(2) . .
C3 C3 C2 106.84(17) 7 .
C4 C3 H3 109.4 . .
C3 C3 H3 109.4 7 .
C2 C3 H3 109.4 . .
C7 C6 C6 119.3(2) . 7
C7 C6 C4 119.1(3) . .
C6 C6 C4 121.67(18) 7 .
O1 C1 C10 108.7(3) . .
O1 C1 C2 105.2(3) . .
C10 C1 C2 113.8(3) . .
O1 C1 H1 109.7 . .
C10 C1 H1 109.7 . .
C2 C1 H1 109.7 . .
C6 C7 C8 121.0(4) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C2 C9 C2 106.2(4) 7 .
C2 C9 H9A 110.5 7 .
C2 C9 H9A 110.5 . .
C2 C9 H9B 110.5 7 .
C2 C9 H9B 110.5 . .
H9A C9 H9B 108.7 . .
C10 N1 Ag01 169.5(4) . .
N1 C10 C1 176.3(4) . .
C1 C2 C9 110.7(3) . .
C1 C2 C3 103.5(3) . .
C9 C2 C3 104.9(3) . .
C1 C2 H2 112.4 . .
C9 C2 H2 112.4 . .
C3 C2 H2 112.4 . .
C8 C8 C7 119.8(3) 7 .
C8 C8 H8 120.1 7 .
C7 C8 H8 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag01 N1 2.156(4) 7_655
Ag01 N1 2.156(4) .
Ag01 O2 2.450(6) .
P1 F2 1.455(6) .
P1 F2 1.455(6) 4_556
P1 F1 1.461(5) .
P1 F1 1.461(5) 4_556
P1 F3 1.585(4) 4_556
P1 F3 1.585(4) .
O1 C1 1.417(4) .
O1 C4 1.455(4) .
C4 C6 1.501(5) .
C4 C3 1.533(4) .
C4 H4 0.9800 .
O2 H1O 0.77(5) .
C3 C3 1.540(6) 7
C3 C2 1.562(5) .
C3 H3 0.9800 .
C6 C7 1.384(5) .
C6 C6 1.397(7) 7
C1 C10 1.486(5) .
C1 C2 1.514(5) .
C1 H1 0.9800 .
C7 C8 1.385(6) .
C7 H7 0.9300 .
C9 C2 1.529(5) 7
C9 C2 1.529(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
N1 C10 1.133(5) .
C2 H2 0.9800 .
C8 C8 1.373(10) 7
C8 H8 0.9300 .
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_4
C1 O1 C4 C6 -162.1(3) . .
C1 O1 C4 C3 -34.7(3) . .
O1 C4 C3 C3 -103.8(2) . 7
C6 C4 C3 C3 16.8(3) . 7
O1 C4 C3 C2 13.9(3) . .
C6 C4 C3 C2 134.4(3) . .
O1 C4 C6 C7 -76.4(4) . .
C3 C4 C6 C7 163.7(3) . .
O1 C4 C6 C6 102.4(2) . 7
C3 C4 C6 C6 -17.5(3) . 7
C4 O1 C1 C10 -80.5(3) . .
C4 O1 C1 C2 41.8(3) . .
C6 C6 C7 C8 -0.5(6) 7 .
C4 C6 C7 C8 178.4(4) . .
N1 Ag01 N1 C10 44(2) 7_655 .
O2 Ag01 N1 C10 -140(2) . .
Ag01 N1 C10 C1 -82(7) . .
O1 C1 C10 N1 -35(7) . .
C2 C1 C10 N1 -152(7) . .
O1 C1 C2 C9 80.3(4) . .
C10 C1 C2 C9 -160.8(3) . .
O1 C1 C2 C3 -31.6(3) . .
C10 C1 C2 C3 87.3(3) . .
C2 C9 C2 C1 -142.4(3) 7 .
C2 C9 C2 C3 -31.4(5) 7 .
C4 C3 C2 C1 10.1(3) . .
C3 C3 C2 C1 135.2(2) 7 .
C4 C3 C2 C9 -106.0(3) . .
C3 C3 C2 C9 19.1(3) 7 .
C6 C7 C8 C8 0.5(6) . 7
