#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205450.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_7205450
loop_
_publ_author_name
'Ling, Yun'
'Chen, Zhen-Xia'
'Zhou, Ya-Ming'
'Weng, Lin-Hong'
'Zhao, Dong-Yuan'
_publ_section_title
;
 A novel green phosphorescent silver(i) coordination polymer with
 three-fold interpenetrated CdSO4-type net generated via in situ
 reaction
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1504
_journal_paper_doi               10.1039/c0ce00546k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C16 H27 Ag6 Cl N12 O2'
_chemical_formula_weight         1102.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                   21.816(9)
_cell_length_b                   21.816(9)
_cell_length_c                   6.881(4)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.64
_cell_volume                     3275(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6722
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                693
_reflns_number_total             837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00546K.TXT
_cod_data_source_block           3
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               7205450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+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 0.21242(3) 0.71242(3) 1.0000 0.0569(3) Uani 1 4 d S . .
Ag2 Ag -0.01873(3) 0.88612(3) 1.0000 0.0596(3) Uani 1 2 d S . .
C1 C 0.2340(3) 0.8687(4) 1.0000 0.050(2) Uani 1 2 d S . .
H1A H 0.2344 0.9129 1.0000 0.060 Uiso 1 2 d SR . .
H1B H 0.2531 0.8543 0.8831 0.060 Uiso 1 1 d R . .
C2 C 0.1696(3) 0.8469(3) 1.0000 0.0375(16) Uani 1 2 d S . .
C3 C 0.0905(3) 0.7899(3) 1.0000 0.0398(16) Uani 1 2 d S . .
C4 C 0.0505(4) 0.7355(4) 1.0000 0.066(2) Uani 1 2 d S . .
H4A H 0.0071 0.7459 1.0000 0.079 Uiso 1 2 d SR . .
H4B H 0.0577 0.7101 1.1145 0.079 Uiso 1 1 d R . .
Cl1 Cl 0.0000 0.0000 0.2500 0.0435(8) Uani 1 8 d S . .
N1 N 0.1525(3) 0.7875(3) 1.0000 0.0402(14) Uani 1 2 d S . .
N2 N 0.0713(3) 0.8467(3) 1.0000 0.0442(15) Uani 1 2 d S . .
N3 N 0.1219(3) 0.8839(2) 1.0000 0.0388(13) Uani 1 2 d S . .
O1 O 0.1291(6) 0.6291(6) 0.257(4) 0.138(8) Uani 0.50 2 d SP . .
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 0.0521(4) 0.0521(4) 0.0665(6) 0.000 0.000 0.0292(4)
Ag2 0.0295(4) 0.0600(5) 0.0892(6) 0.000 0.000 0.0063(2)
C1 0.044(5) 0.049(5) 0.059(5) 0.000 0.000 0.004(4)
C2 0.033(4) 0.043(4) 0.037(4) 0.000 0.000 0.007(3)
C3 0.034(4) 0.031(4) 0.054(5) 0.000 0.000 0.002(3)
C4 0.052(5) 0.037(5) 0.108(7) 0.000 0.000 -0.003(4)
Cl1 0.0469(12) 0.0469(12) 0.0367(18) 0.000 0.000 0.000
N1 0.038(3) 0.032(3) 0.051(4) 0.000 0.000 0.011(2)
N2 0.032(3) 0.036(3) 0.065(4) 0.000 0.000 0.003(3)
N3 0.033(3) 0.030(3) 0.053(3) 0.000 0.000 0.004(2)
O1 0.082(6) 0.082(6) 0.25(2) -0.046(12) -0.046(12) 0.035(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'
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 '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 Ag1 N1 167.2(3) . 14_456 ?
N3 Ag2 N2 151.6(2) 18_467 . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 107.9 . . ?
H1A C1 H1B 108.9 . . ?
N3 C2 N1 111.7(6) . . ?
N3 C2 C1 123.5(7) . . ?
N1 C2 C1 124.8(6) . . ?
N2 C3 N1 111.0(6) . . ?
N2 C3 C4 124.9(7) . . ?
N1 C3 C4 124.2(7) . . ?
C3 C4 H4A 112.9 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 106.8 . . ?
C2 N1 C3 103.9(5) . . ?
C2 N1 Ag1 125.3(5) . . ?
C3 N1 Ag1 130.8(5) . . ?
C3 N2 N3 107.5(6) . . ?
C3 N2 Ag2 132.4(5) . . ?
N3 N2 Ag2 120.1(4) . . ?
C2 N3 N2 105.9(6) . . ?
C2 N3 Ag2 132.5(5) . 2_665 ?
N2 N3 Ag2 121.6(4) . 2_665 ?
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 N1 2.096(5) . ?
Ag1 N1 2.096(5) 14_456 ?
Ag2 N3 2.132(5) 18_467 ?
Ag2 N2 2.144(6) . ?
C1 C2 1.483(11) . ?
C1 H1A 0.9643 . ?
C1 H1B 0.9589 . ?
C2 N3 1.317(8) . ?
C2 N1 1.348(9) . ?
C3 N2 1.308(9) . ?
C3 N1 1.352(9) . ?
C3 C4 1.473(11) . ?
C4 H4A 0.9741 . ?
C4 H4B 0.9764 . ?
N2 N3 1.371(8) . ?
N3 Ag2 2.132(5) 2_665 ?
