#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:08:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179828 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012446.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_7012446
loop_
_publ_author_name
'Tuna, Floriana'
'Hamblin, Jacqueline'
'Jackson, Alexander'
'Clarkson, Guy'
'Alcock, Nathaniel W.'
'Hannon, Michael J.'
_publ_section_title
;
 Metallo-supramolecular libraries: triangles, polymers and
 double-helicates assembled by copper(i) coordination to directly
 linked bis-pyridylimine ligands
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2141
_journal_paper_doi               10.1039/b211005a
_journal_year                    2003
_chemical_formula_sum            'C12 H10 Ag F6 N4 P'
_chemical_formula_weight         463.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 99.215(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8803(7)
_cell_length_b                   6.7726(3)
_cell_length_c                   6.4436(2)
_cell_measurement_reflns_used    1323
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     727.15(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω 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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2356
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0750
_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)+(0.0950P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                578
_reflns_number_total             962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211005a.txt
_cod_data_source_block           ft9
_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/m
_cod_database_code               7012446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
Ag1 Ag 0.36958(7) 0.0000 0.15338(18) 0.0284(5) Uani 0.50 2 d SP . 1
N1 N 0.2911(4) 0.0000 0.4442(10) 0.0254(16) Uani 0.50 2 d SP . 1
C1 C 0.2911(4) 0.0000 0.4442(10) 0.0254(16) Uani 0.50 2 d SP . 2
H1A H 0.3137 0.0000 0.3183 0.030 Uiso 0.50 2 calc SPR . 2
C2 C 0.2103(5) 0.0000 0.4379(13) 0.030(2) Uani 1 2 d S . .
H2A H 0.1763 0.0000 0.3052 0.036 Uiso 1 2 calc SR . 1
C3 C 0.1763(5) 0.0000 0.6173(12) 0.029(2) Uani 1 2 d S . .
H3A H 0.1196 0.0000 0.6095 0.035 Uiso 1 2 calc SR . .
C4 C 0.2268(5) 0.0000 0.8125(12) 0.030(2) Uani 1 2 d S . .
H4A H 0.2039 0.0000 0.9380 0.036 Uiso 1 2 calc SR . 1
C5 C 0.3077(4) 0.0000 0.8249(10) 0.0247(17) Uani 0.50 2 d SP . 1
H5A H 0.3420 0.0000 0.9571 0.030 Uiso 0.50 2 calc SPR . 1
N5 N 0.3077(4) 0.0000 0.8249(10) 0.0247(17) Uani 0.50 2 d SP . 2
C6 C 0.3392(4) 0.0000 0.6363(12) 0.0218(17) Uani 1 2 d S . .
C7 C 0.4266(5) 0.0000 0.6492(14) 0.031(2) Uani 1 2 d S . .
H7A H 0.4602 0.0000 0.7824 0.037 Uiso 1 2 calc SR . .
N8 N 0.4575(4) 0.0000 0.4807(11) 0.0293(17) Uani 1 2 d S . .
F2 F 0.4326(2) -0.3353(7) 0.0053(7) 0.0579(12) Uani 1 1 d . . .
P1 P 0.5000 -0.5000 0.0000 0.0325(8) Uani 1 4 d S . .
F1 F 0.4831(3) -0.5000 -0.2487(8) 0.0607(18) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0128(7) 0.0562(10) 0.0119(6) 0.000 -0.0104(4) 0.000
N1 0.009(4) 0.046(5) 0.019(3) 0.000 -0.004(3) 0.000
C1 0.009(4) 0.046(5) 0.019(3) 0.000 -0.004(3) 0.000
C2 0.007(4) 0.053(6) 0.026(4) 0.000 -0.010(3) 0.000
C3 0.005(4) 0.056(6) 0.025(4) 0.000 -0.008(3) 0.000
C4 0.016(4) 0.059(6) 0.012(4) 0.000 -0.006(3) 0.000
C5 0.010(4) 0.046(5) 0.015(3) 0.000 -0.009(3) 0.000
N5 0.010(4) 0.046(5) 0.015(3) 0.000 -0.009(3) 0.000
C6 0.010(4) 0.033(5) 0.021(4) 0.000 -0.004(3) 0.000
C7 0.012(4) 0.039(5) 0.038(5) 0.000 -0.006(4) 0.000
N8 0.004(3) 0.044(5) 0.037(4) 0.000 -0.006(3) 0.000
F2 0.022(2) 0.081(3) 0.069(3) 0.005(2) 0.003(2) 0.017(2)
P1 0.0052(15) 0.066(2) 0.0222(15) 0.000 -0.0096(12) 0.000
F1 0.027(3) 0.125(6) 0.026(3) 0.000 -0.009(2) 0.000
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
_geom_angle_publ_flag
N5 Ag1 N8 169.8(2) 1_554 . y
N5 Ag1 N1 120.1(2) 1_554 . y
N8 Ag1 N1 70.1(2) . . y
C2 N1 C6 118.4(7) . . ?
C2 N1 Ag1 129.6(5) . . ?
C6 N1 Ag1 112.0(5) . . ?
N1 C2 C3 121.9(7) . . ?
C2 C3 C4 118.7(7) . . ?
C5 C4 C3 121.0(7) . . ?
C4 C5 C6 117.8(6) . . ?
C4 C5 Ag1 112.0(5) . 1_556 ?
C6 C5 Ag1 130.2(5) . 1_556 ?
N1 C6 C5 122.2(7) . . ?
N1 C6 C7 119.9(7) . . ?
C5 C6 C7 118.0(7) . . ?
N8 C7 C6 119.7(7) . . ?
C7 N8 N8 113.0(8) . 5_656 ?
C7 N8 Ag1 118.2(5) . . ?
N8 N8 Ag1 128.8(7) 5_656 . ?
F1 P1 F1 180.000(1) 5_645 . ?
F1 P1 F2 89.5(2) 5_645 2_545 ?
F1 P1 F2 90.5(2) . 2_545 ?
F1 P1 F2 90.5(2) 5_645 6_655 ?
F1 P1 F2 89.5(2) . 6_655 ?
F2 P1 F2 180.0(2) 2_545 6_655 ?
F1 P1 F2 90.5(2) 5_645 5_645 ?
F1 P1 F2 89.5(2) . 5_645 ?
F2 P1 F2 91.4(3) 2_545 5_645 ?
F2 P1 F2 88.6(3) 6_655 5_645 ?
F1 P1 F2 89.5(2) 5_645 . ?
F1 P1 F2 90.5(2) . . ?
F2 P1 F2 88.6(3) 2_545 . ?
F2 P1 F2 91.4(3) 6_655 . ?
F2 P1 F2 180.0(3) 5_645 . ?
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 N5 2.205(6) 1_554 y
Ag1 N8 2.377(7) . y
Ag1 N1 2.462(7) . y
N1 C2 1.359(10) . ?
N1 C6 1.367(10) . ?
C2 C3 1.370(12) . ?
C3 C4 1.402(11) . ?
C4 C5 1.356(10) . ?
C5 C6 1.402(10) . ?
C5 Ag1 2.205(6) 1_556 ?
C6 C7 1.465(11) . ?
C7 N8 1.278(10) . ?
N8 N8 1.416(12) 5_656 ?
F2 P1 1.597(4) . ?
P1 F1 1.582(5) 5_645 ?
P1 F1 1.582(5) . ?
P1 F2 1.597(4) 2_545 ?
P1 F2 1.597(4) 6_655 ?
P1 F2 1.597(4) 5_645 ?
