#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:33:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505034.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_4505034
loop_
_publ_author_name
'Zhang, Guoqi'
'Yang, Guoqiang'
'Chen, Qingqi'
'Ma, Jin Shi'
_publ_section_title
;
 Novel Network Polymers Formed by Self-Assembly of Silver Nitrate and
 Pyrrol-2-yl-methyleneamine Ligands with Flexible Spacers
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              661
_journal_paper_doi               10.1021/cg049833h
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C14 H18 Ag N5 O3'
_chemical_formula_weight         412.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 101.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.354(3)
_cell_length_b                   14.127(3)
_cell_length_c                   8.0576(16)
_cell_measurement_reflns_used    6749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.04
_cell_volume                     1598.7(6)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Raxis Rapid IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1823
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  1.1908
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscore
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.139
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0358
_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)+(0.0626P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1665
_reflns_number_total             1823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049833hsi20040523_095753.cif
_cod_data_source_block           a
_cod_original_cell_volume        1598.8(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4505034
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'
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 0.83668(5) 0.15260(3) 0.30550(6) 0.02420(16) Uani 1 1 d .
C13 C 0.8658(9) 0.1640(7) -0.2694(15) 0.029(2) Uani 1 1 d .
H13A H 0.8161 0.1844 -0.3631 0.035 Uiso 1 1 calc R
H13C H 0.9061 0.2181 -0.2304 0.035 Uiso 1 1 calc R
C12 C 0.8208(7) 0.1270(8) -0.1239(12) 0.0226(18) Uani 1 1 d .
H12A H 0.7829 0.0713 -0.1623 0.027 Uiso 1 1 calc R
H12B H 0.8710 0.1084 -0.0295 0.027 Uiso 1 1 calc R
C6 C 0.6365(6) 0.1545(6) 0.0806(11) 0.0281(17) Uani 1 1 d .
H6A H 0.5964 0.1646 -0.0243 0.034 Uiso 1 1 calc R
C5 C 1.0371(6) 0.1014(6) 0.4932(10) 0.0245(16) Uani 1 1 d .
H5A H 1.0809 0.0788 0.5863 0.029 Uiso 1 1 calc R
C11 C 0.7581(6) 0.2007(6) -0.0633(10) 0.0302(17) Uani 1 1 d .
H11A H 0.7936 0.2591 -0.0372 0.036 Uiso 1 1 calc R
H11B H 0.7032 0.2137 -0.1530 0.036 Uiso 1 1 calc R
C7 C 0.5931(7) 0.1268(9) 0.2159(13) 0.027(2) Uani 1 1 d .
C4 C 1.0709(7) 0.1229(8) 0.3392(12) 0.024(2) Uani 1 1 d .
C14 C 0.9249(6) 0.0864(6) -0.3291(9) 0.0281(16) Uani 1 1 d .
H14A H 0.9823 0.0760 -0.2436 0.034 Uiso 1 1 calc R
H14C H 0.8888 0.0279 -0.3431 0.034 Uiso 1 1 calc R
N4 N 0.4947(5) 0.1163(6) 0.1889(11) 0.0373(17) Uani 1 1 d .
H4A H 0.4557 0.1273 0.0946 0.045 Uiso 1 1 calc R
N3 N 0.7258(5) 0.1670(6) 0.0892(9) 0.0259(15) Uani 1 1 d .
N2 N 0.9512(5) 0.1119(6) 0.5078(8) 0.0255(14) Uani 1 1 d .
C3 C 1.1542(5) 0.0840(5) 0.3128(9) 0.0178(13) Uani 1 1 d .
H3A H 1.1941 0.0443 0.3879 0.021 Uiso 1 1 calc R
C2 C 1.1693(7) 0.1126(7) 0.1597(11) 0.0330(19) Uani 1 1 d .
H2A H 1.2202 0.0949 0.1114 0.040 Uiso 1 1 calc R
C1 C 1.0963(6) 0.1723(6) 0.0881(11) 0.0319(19) Uani 1 1 d .
H1A H 1.0894 0.2023 -0.0166 0.038 Uiso 1 1 calc R
C8 C 0.6280(6) 0.1014(6) 0.3847(12) 0.0334(19) Uani 1 1 d .
H8A H 0.6916 0.1000 0.4400 0.040 Uiso 1 1 calc R
C9 C 0.5492(8) 0.0781(7) 0.4561(14) 0.045(2) Uani 1 1 d .
H9A H 0.5507 0.0603 0.5677 0.054 Uiso 1 1 calc R
C10 C 0.4703(7) 0.0870(6) 0.3295(14) 0.042(2) Uani 1 1 d .
H10A H 0.4083 0.0742 0.3406 0.050 Uiso 1 1 calc R
N5 N 0.8171(5) 0.3914(5) 0.3211(12) 0.0344(18) Uani 1 1 d .
O3 O 0.8837(5) 0.3328(5) 0.3534(12) 0.0478(18) Uani 1 1 d .
O2 O 0.8119(4) 0.4527(5) 0.4291(7) 0.0355(13) Uani 1 1 d .
O1 O 0.7588(6) 0.3881(6) 0.1873(10) 0.060(2) Uani 1 1 d .
N1 N 1.0337(6) 0.1801(7) 0.2014(10) 0.0412(18) Uani 1 1 d .
H1C H 0.9827 0.2136 0.1878 0.049 Uiso 1 1 calc R
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
N3 Ag1 N2 169.4(3) . .
C14 C13 C12 110.1(6) . .
C11 C12 C13 112.4(8) . .
N3 C6 C7 126.2(8) . .
N2 C5 C4 123.7(8) . .
N3 C11 C12 110.7(7) . .
N4 C7 C8 105.9(9) . .
N4 C7 C6 120.1(9) . .
C8 C7 C6 133.9(10) . .
C3 C4 N1 108.2(9) . .
C3 C4 C5 120.2(9) . .
N1 C4 C5 131.5(10) . .
N2 C14 C13 111.4(7) 1_554 .
C10 N4 C7 109.9(9) . .
C6 N3 C11 118.8(7) . .
C6 N3 Ag1 127.3(6) . .
C11 N3 Ag1 113.9(5) . .
C5 N2 C14 118.9(7) . 1_556
C5 N2 Ag1 124.6(5) . .
C14 N2 Ag1 116.3(5) 1_556 .
C2 C3 C4 109.2(8) . .
C3 C2 C1 108.3(8) . .
C2 C1 N1 107.9(8) . .
C7 C8 C9 107.5(9) . .
C10 C9 C8 106.6(9) . .
N4 C10 C9 110.1(9) . .
O1 N5 O2 121.1(8) . .
O1 N5 O3 120.9(9) . .
O2 N5 O3 118.1(9) . .
C4 N1 C1 106.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.113(7) .
Ag1 N2 2.142(7) .
C13 C14 1.523(13) .
C13 C12 1.542(11) .
C12 C11 1.521(13) .
C6 N3 1.282(12) .
C6 C7 1.418(14) .
C5 N2 1.271(11) .
C5 C4 1.454(12) .
C11 N3 1.479(11) .
C7 N4 1.391(13) .
C7 C8 1.396(13) .
C4 C3 1.372(13) .
C4 N1 1.388(14) .
C14 N2 1.485(10) 1_554
N4 C10 1.320(13) .
N2 C14 1.485(10) 1_556
C3 C2 1.357(12) .
C2 C1 1.376(14) .
C1 N1 1.411(12) .
C8 C9 1.410(13) .
C9 C10 1.365(16) .
N5 O1 1.222(11) .
N5 O2 1.241(10) .
N5 O3 1.251(9) .
