#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:56:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180456 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/25/7212572.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_7212572
loop_
_publ_author_name
'Hsu, Shu-Chun'
'Wu, Jing-Yun'
'Lee, Chin-Fen'
'Lee, Chung-Chou'
'Lai, Long-Li'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Flexible “piperazine--pyrazine” building blocks:
 conformational isomerism of “equatorial--axial” sites
 toward the constructions of silver(i) coordination chains
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3388
_journal_paper_doi               10.1039/c001735c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C12 H14 Ag F6 N6 P'
_chemical_formula_weight         495.13
_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                 109.0290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8618(4)
_cell_length_b                   6.4886(2)
_cell_length_c                   16.1829(5)
_cell_measurement_reflns_used    3702
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     1574.54(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6127
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0286
_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)+(0.0342P)²+3.3573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                1266
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001735c.txt
_cod_data_source_block           5608
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212572
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
Ag1 Ag 0.2500 1.2500 0.0000 0.04100(18) Uani 1 2 d S
N1 N 0.22429(15) 0.9840(4) 0.06558(15) 0.0307(5) Uani 1 1 d .
N2 N 0.19907(16) 0.6172(4) 0.14199(15) 0.0373(6) Uani 1 1 d .
N3 N 0.09336(14) 0.5102(4) 0.01345(14) 0.0280(5) Uani 1 1 d .
C1 C 0.16270(18) 0.8488(4) 0.02143(18) 0.0281(6) Uani 1 1 d .
H1 H 0.1271 0.8794 -0.0354 0.034 Uiso 1 1 calc R
C2 C 0.15062(17) 0.6601(4) 0.05955(16) 0.0253(6) Uani 1 1 d .
C3 C 0.2595(2) 0.7561(5) 0.1842(2) 0.0462(9) Uani 1 1 d .
H3 H 0.2942 0.7279 0.2416 0.055 Uiso 1 1 calc R
C4 C 0.2735(2) 0.9382(5) 0.14801(19) 0.0403(7) Uani 1 1 d .
H4 H 0.3169 1.0296 0.1804 0.048 Uiso 1 1 calc R
C5 C 0.02780(18) 0.5566(5) -0.07180(16) 0.0316(6) Uani 1 1 d .
H5A H 0.0147 0.4324 -0.1070 0.038 Uiso 1 1 calc R
H5B H 0.0524 0.6574 -0.1019 0.038 Uiso 1 1 calc R
C6 C 0.05762(18) 0.3596(4) 0.06149(19) 0.0327(6) Uani 1 1 d .
H6A H 0.1011 0.3342 0.1186 0.039 Uiso 1 1 calc R
H6B H 0.0456 0.2302 0.0298 0.039 Uiso 1 1 calc R
P1 P 0.0000 0.93188(17) 0.2500 0.0367(3) Uani 1 2 d S
F1 F 0.09234(18) 0.9290(5) 0.32596(16) 0.0925(9) Uani 1 1 d .
F2 F 0.0462(2) 0.9331(4) 0.17705(15) 0.0817(8) Uani 1 1 d .
F3 F 0.0000 0.6883(5) 0.2500 0.0748(11) Uani 1 2 d S
F4 F 0.0000 1.1741(5) 0.2500 0.0966(14) Uani 1 2 d S
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'
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'
N N 0.0061 0.0033 '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'
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 N1 180.00(11) . 7_575
C1 N1 C4 118.3(2) . .
C1 N1 Ag1 119.40(18) . .
C4 N1 Ag1 122.03(19) . .
C3 N2 C2 117.1(3) . .
C2 N3 C5 120.5(2) . .
C2 N3 C6 118.9(2) . .
C5 N3 C6 110.9(2) . .
N1 C1 C2 121.1(2) . .
N1 C1 H1 119.5 . .
C2 C1 H1 119.5 . .
N2 C2 N3 117.3(2) . .
N2 C2 C1 120.1(2) . .
N3 C2 C1 122.5(2) . .
N2 C3 C4 123.7(3) . .
N2 C3 H3 118.2 . .
C4 C3 H3 118.2 . .
N1 C4 C3 119.6(3) . .
N1 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N3 C5 C6 110.8(2) . 5_565
N3 C5 H5A 109.5 . .
C6 C5 H5A 109.5 5_565 .
N3 C5 H5B 109.5 . .
C6 C5 H5B 109.5 5_565 .
H5A C5 H5B 108.1 . .
N3 C6 C5 109.3(2) . 5_565
N3 C6 H6A 109.8 . .
C5 C6 H6A 109.8 5_565 .
N3 C6 H6B 109.8 . .
C5 C6 H6B 109.8 5_565 .
H6A C6 H6B 108.3 . .
F4 P1 F1 90.67(12) . .
F4 P1 F1 90.67(12) . 2
F1 P1 F1 178.7(2) . 2
F4 P1 F2 89.71(10) . 2
F1 P1 F2 87.53(16) . 2
F1 P1 F2 92.48(16) 2 2
F4 P1 F2 89.71(10) . .
F1 P1 F2 92.48(16) . .
F1 P1 F2 87.53(16) 2 .
F2 P1 F2 179.4(2) 2 .
F4 P1 F3 180.000(2) . .
F1 P1 F3 89.33(12) . .
F1 P1 F3 89.33(12) 2 .
F2 P1 F3 90.29(10) 2 .
F2 P1 F3 90.29(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.134(2) .
Ag1 N1 2.134(2) 7_575
N1 C1 1.334(3) .
N1 C4 1.341(4) .
N2 C3 1.331(4) .
N2 C2 1.334(3) .
N3 C2 1.373(3) .
N3 C5 1.463(3) .
N3 C6 1.473(3) .
C1 C2 1.412(4) .
C1 H1 0.9300 .
C3 C4 1.369(4) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.519(4) 5_565
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C5 1.519(4) 5_565
C6 H6A 0.9700 .
C6 H6B 0.9700 .
P1 F4 1.571(3) .
P1 F1 1.576(2) .
P1 F1 1.576(2) 2
P1 F2 1.580(2) 2
P1 F2 1.580(2) .
P1 F3 1.581(3) .
