#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:33:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505056.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_4505056
loop_
_publ_author_name
'Zhang, Jian'
'Li, Zhao-Ji'
'Kang, Yao'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 Syntheses and Characterizations of Two Novel Silver(I) Complexes
 Constructed by Oxydipropionitrile Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              73
_journal_paper_doi               10.1021/cg0498756
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C12 H16 Ag Cl N4 O6'
_chemical_formula_weight         455.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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            2
_cell_length_a                   9.1699(10)
_cell_length_b                   9.1699(10)
_cell_length_c                   11.0088(17)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.89
_cell_volume                     925.7(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2189
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .5509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(13)
_refine_ls_extinction_coef       0.153(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.0371
_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)+(0.0547P)²+0.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                746
_reflns_number_total             819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0498756si20040403_062749.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_database_code               4505056
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0415
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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 1.0000 1.0000 1.0000 0.0624(4) Uani 1 4 d S
Cl2 Cl 1.0000 1.0000 0.5000 0.0738(7) Uani 1 4 d S
O1 O 1.0000 0.5000 0.7132(4) 0.0579(10) Uani 1 2 d S
C3 C 1.0995(6) 0.5793(6) 0.6417(5) 0.0637(13) Uani 1 1 d .
H3A H 1.0481 0.6539 0.5961 0.076 Uiso 1 1 calc R
H3B H 1.1469 0.5145 0.5843 0.076 Uiso 1 1 calc R
N1 N 1.0950(5) 0.8229(5) 0.8804(4) 0.0664(11) Uani 1 1 d .
C2 C 1.1459(5) 0.7479(5) 0.8108(5) 0.0552(11) Uani 1 1 d .
C1 C 1.2109(6) 0.6484(6) 0.7220(6) 0.0657(13) Uani 1 1 d .
H1B H 1.2640 0.5726 0.7647 0.079 Uiso 1 1 calc R
H1C H 1.2800 0.7018 0.6723 0.079 Uiso 1 1 calc R
O2 O 0.8961(14) 1.0650(9) 0.5622(10) 0.267(9) Uani 1 1 d .
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 0.0617(4) 0.0617(4) 0.0638(5) 0.000 0.000 0.000
Cl2 0.0848(11) 0.0848(11) 0.0517(11) 0.000 0.000 0.000
O1 0.068(3) 0.054(2) 0.0525(18) 0.000 0.000 -0.005(3)
C3 0.080(4) 0.053(3) 0.058(3) -0.001(2) 0.017(3) 0.006(3)
N1 0.066(3) 0.059(3) 0.074(3) -0.003(2) 0.007(2) 0.002(2)
C2 0.050(3) 0.045(3) 0.071(3) 0.003(2) 0.001(2) -0.004(2)
C1 0.055(3) 0.055(3) 0.087(3) -0.006(3) 0.017(3) 0.002(2)
O2 0.347(17) 0.139(7) 0.315(14) -0.105(8) 0.247(14) -0.078(8)
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'
Cl Cl 0.1484 0.1585 '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 Ag1 N1 109.75(12) 4_757 .
N1 Ag1 N1 108.9(2) 4_757 3_577
N1 Ag1 N1 109.75(12) . 3_577
N1 Ag1 N1 109.75(12) 4_757 2_775
N1 Ag1 N1 108.9(2) . 2_775
N1 Ag1 N1 109.75(12) 3_577 2_775
O2 Cl2 O2 105.7(6) 4_756 .
O2 Cl2 O2 117.3(13) 4_756 3_576
O2 Cl2 O2 105.7(6) . 3_576
O2 Cl2 O2 105.7(6) 4_756 2_775
O2 Cl2 O2 117.3(13) . 2_775
O2 Cl2 O2 105.7(6) 3_576 2_775
C3 O1 C3 111.9(5) 2_765 .
O1 C3 C1 109.3(4) . .
C2 N1 Ag1 171.5(4) . .
N1 C2 C1 178.9(6) . .
C2 C1 C3 112.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.265(5) 4_757
Ag1 N1 2.265(5) .
Ag1 N1 2.265(5) 3_577
Ag1 N1 2.265(5) 2_775
Cl2 O2 1.316(9) 4_756
Cl2 O2 1.316(9) .
Cl2 O2 1.316(9) 3_576
Cl2 O2 1.316(9) 2_775
O1 C3 1.408(6) 2_765
O1 C3 1.408(6) .
C3 C1 1.493(8) .
N1 C2 1.131(6) .
C2 C1 1.464(8) .
