#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:29 +0100 (jue 24 de mar de 2016) $
#$Revision: 179588 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/53/4505332.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_4505332
loop_
_publ_author_name
'Yang, Jin-Hua'
'Zheng, Shao-Liang'
'Yu, Xiao-Lan'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescent Properties of Three Silver(I)
 Cluster-Based Coordination Polymers with Heteroaryldicarboxylate
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              831
_journal_paper_doi               10.1021/cg0342258
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C6 H2 Ag2 N2 O4'
_chemical_formula_weight         381.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                   7.6856(3)
_cell_length_b                   7.6856(3)
_cell_length_c                   11.9467(10)
_cell_measurement_temperature    293(2)
_cell_volume                     705.67(7)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V. 6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4348
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    5.532
_exptl_absorpt_correction_T_max  0.4042
_exptl_absorpt_correction_T_min  0.3273
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0197
_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)+(0.0281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                1469
_reflns_number_total             1487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0342258si20040421_065559.cif
_cod_data_source_block           complex_2
_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 2.4.1 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      P4(3)
_cod_database_code               4505332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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 0.91338(4) 0.87670(4) 0.10865(3) 0.02710(10) Uani 1 1 d .
Ag2 Ag 0.44371(5) 0.57569(4) -0.05893(4) 0.03173(10) Uani 1 1 d .
O1 O 0.3680(4) 0.8519(4) -0.0100(3) 0.0267(7) Uani 1 1 d .
O2 O 0.3275(5) 0.7515(4) 0.1623(3) 0.0325(8) Uani 1 1 d .
O3 O 0.6334(5) 0.9777(5) 0.1622(4) 0.0450(10) Uani 1 1 d .
O4 O 0.6768(4) 1.2337(4) 0.2446(3) 0.0337(8) Uani 1 1 d .
N1 N 0.1136(4) 1.0888(4) 0.1216(3) 0.0186(7) Uani 1 1 d .
N2 N 0.3564(4) 1.3413(4) 0.1775(3) 0.0193(7) Uani 1 1 d .
C1 C 0.3348(5) 0.8679(5) 0.0914(4) 0.0204(8) Uani 1 1 d .
C2 C 0.2854(5) 1.0507(5) 0.1266(3) 0.0162(8) Uani 1 1 d .
C3 C 0.0656(6) 1.2542(5) 0.1413(4) 0.0198(8) Uani 1 1 d .
H3A H -0.0518 1.2835 0.1399 0.024 Uiso 1 1 calc R
C4 C 0.1881(5) 1.3821(5) 0.1638(4) 0.0205(9) Uani 1 1 d .
H4A H 0.1531 1.4976 0.1694 0.025 Uiso 1 1 calc R
C5 C 0.4044(5) 1.1776(5) 0.1616(3) 0.0155(8) Uani 1 1 d .
C6 C 0.5883(5) 1.1272(5) 0.1906(4) 0.0205(8) 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 0.02040(17) 0.02066(17) 0.04023(19) -0.00321(15) -0.00059(15) -0.00558(12)
Ag2 0.0254(2) 0.02020(18) 0.0496(2) -0.00957(16) 0.00077(16) 0.00489(13)
O1 0.0296(18) 0.0210(16) 0.0296(17) -0.0062(12) -0.0005(13) 0.0054(13)
O2 0.0380(19) 0.0168(15) 0.043(2) 0.0050(14) 0.0062(15) 0.0053(13)
O3 0.0230(17) 0.0264(18) 0.086(3) -0.0179(18) -0.0105(18) 0.0119(14)
O4 0.0230(17) 0.0285(18) 0.050(2) -0.0028(15) -0.0139(15) -0.0012(13)
N1 0.0147(16) 0.0159(16) 0.025(2) -0.0017(15) 0.0005(14) 0.0006(13)
N2 0.0169(16) 0.0147(16) 0.0263(19) -0.0017(14) -0.0003(14) -0.0009(13)
C1 0.0112(17) 0.0160(18) 0.034(2) -0.0052(16) -0.0009(16) 0.0005(14)
C2 0.0163(18) 0.0135(17) 0.019(2) -0.0017(14) 0.0011(15) -0.0010(14)
C3 0.0159(19) 0.0183(19) 0.025(2) 0.0010(15) 0.0012(15) 0.0028(15)
C4 0.018(2) 0.0154(19) 0.029(2) -0.0038(16) -0.0004(16) 0.0037(16)
C5 0.0121(17) 0.0168(18) 0.0177(19) 0.0010(14) 0.0016(14) -0.0014(15)
C6 0.0137(18) 0.022(2) 0.026(2) 0.0021(17) 0.0005(18) 0.0021(15)
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'
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 O4 147.76(13) 1_655 3_754
N1 Ag1 O3 111.40(13) 1_655 .
O4 Ag1 O3 86.21(12) 3_754 .
N1 Ag1 O1 129.29(12) 1_655 4_565
O4 Ag1 O1 77.30(12) 3_754 4_565
O3 Ag1 O1 84.55(12) . 4_565
O1 Ag2 N2 149.34(12) . 3_754
O1 Ag2 O2 127.21(12) . 3_654
N2 Ag2 O2 82.16(11) 3_754 3_654
O1 Ag2 Ag2 122.01(9) . 3_654
N2 Ag2 Ag2 74.88(9) 3_754 3_654
O2 Ag2 Ag2 65.71(8) 3_654 3_654
O1 Ag2 Ag2 83.30(9) . 4_565
N2 Ag2 Ag2 78.88(9) 3_754 4_565
O2 Ag2 Ag2 107.00(8) 3_654 4_565
Ag2 Ag2 Ag2 153.455(11) 3_654 4_565
C1 O1 Ag2 113.3(3) . .
C1 O1 Ag1 116.1(3) . 3_654
Ag2 O1 Ag1 102.00(12) . 3_654
C1 O2 Ag2 120.3(3) . 4_565
C6 O3 Ag1 128.7(3) . .
C6 O4 Ag1 110.0(3) . 4_575
C3 N1 C2 117.6(3) . .
C3 N1 Ag1 120.7(3) . 1_455
C2 N1 Ag1 121.0(3) . 1_455
C5 N2 C4 118.2(3) . .
C5 N2 Ag2 118.4(3) . 4_575
C4 N2 Ag2 122.2(3) . 4_575
O2 C1 O1 127.3(4) . .
O2 C1 C2 118.1(4) . .
O1 C1 C2 114.4(4) . .
N1 C2 C5 120.0(3) . .
N1 C2 C1 115.6(3) . .
C5 C2 C1 124.4(4) . .
N1 C3 C4 121.2(4) . .
N2 C4 C3 120.8(4) . .
N2 C5 C2 121.5(3) . .
N2 C5 C6 118.2(3) . .
C2 C5 C6 120.2(4) . .
O4 C6 O3 126.5(4) . .
O4 C6 C5 117.6(4) . .
O3 C6 C5 115.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.247(3) 1_655
Ag1 O4 2.344(3) 3_754
Ag1 O3 2.375(4) .
Ag1 O1 2.494(3) 4_565
Ag2 O1 2.277(3) .
Ag2 N2 2.366(4) 3_754
Ag2 O2 2.451(3) 3_654
Ag2 Ag2 3.1577(3) 3_654
Ag2 Ag2 3.1577(3) 4_565
O1 C1 1.244(6) .
O1 Ag1 2.494(3) 3_654
O2 C1 1.233(5) .
O2 Ag2 2.451(3) 4_565
O3 C6 1.247(5) .
O4 C6 1.245(5) .
O4 Ag1 2.344(3) 4_575
N1 C3 1.345(5) .
N1 C2 1.353(5) .
N1 Ag1 2.247(3) 1_455
N2 C5 1.325(5) .
N2 C4 1.341(5) .
N2 Ag2 2.366(4) 4_575
C1 C2 1.515(5) .
C2 C5 1.401(5) .
C3 C4 1.387(6) .
C5 C6 1.506(5) .
