#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215436.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_7215436
loop_
_publ_author_name
'Zeng, Rong-Hua'
'Peng, Guo'
'Qiu, Yong-Cai'
'Zheng, Sheng-Run'
'Li, Wei-Shan'
'Zhang, Wei-Xiong'
'Deng, Hong'
'Cai, Yue-Peng'
_publ_section_title
;
 Synthesis, crystal structures and properties of Ln(iii)--Cu(i)--Na(i) and
 Ln(iii)--Ag(i) heterometallic coordination polymers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3910
_journal_paper_doi               10.1039/c0ce00929f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C14 H8 Ag N2 O8 Pr, H2 O'
_chemical_formula_sum            'C14 H10 Ag N2 O9 Pr'
_chemical_formula_weight         599.02
_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                 108.9000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.814(2)
_cell_length_b                   9.3193(8)
_cell_length_c                   17.3133(16)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.40
_cell_volume                     3329.9(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10230
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.122
_exptl_absorpt_correction_T_max  0.5080
_exptl_absorpt_correction_T_min  0.4507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0187P)²+12.7951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                3036
_reflns_number_total             3911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00929f.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3329.8(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215436
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
Pr1 Pr 0.013335(12) 0.68501(3) 1.073498(15) 0.02114(7) Uani 1 1 d .
Ag2 Ag 0.17288(2) 0.93339(6) 0.64002(3) 0.06422(17) Uani 1 1 d .
O2 O 0.03654(17) 0.7199(3) 0.9438(2) 0.0354(8) Uani 1 1 d .
N2 N 0.2330(2) 0.9534(5) 0.5616(3) 0.0437(12) Uani 1 1 d .
C1 C 0.0391(2) 0.6474(5) 0.8842(3) 0.0259(10) Uani 1 1 d .
C2 C 0.0750(2) 0.7150(5) 0.8321(3) 0.0231(10) Uani 1 1 d .
C6 C 0.1028(3) 0.6311(6) 0.7867(3) 0.0389(13) Uani 1 1 d .
H6 H 0.0995 0.5317 0.7875 0.047 Uiso 1 1 calc R
C3 C 0.0814(3) 0.8613(5) 0.8277(4) 0.0465(15) Uani 1 1 d .
H3 H 0.0640 0.9222 0.8578 0.056 Uiso 1 1 calc R
C11 C 0.3274(3) 0.8817(6) 0.5324(4) 0.0457(15) Uani 1 1 d .
H11 H 0.3617 0.8175 0.5421 0.055 Uiso 1 1 calc R
C8 C 0.2661(3) 1.0714(8) 0.4602(4) 0.067(2) Uani 1 1 d .
H8 H 0.2579 1.1412 0.4197 0.081 Uiso 1 1 calc R
C12 C 0.2835(3) 0.8677(7) 0.5740(4) 0.0519(16) Uani 1 1 d .
H12 H 0.2896 0.7947 0.6124 0.062 Uiso 1 1 calc R
C7 C 0.2231(3) 1.0507(8) 0.5032(4) 0.072(2) Uani 1 1 d .
H7 H 0.1860 1.1073 0.4906 0.087 Uiso 1 1 calc R
N1 N 0.1400(2) 0.8372(5) 0.7342(3) 0.0415(11) Uani 1 1 d .
C5 C 0.1353(3) 0.6955(6) 0.7408(3) 0.0408(13) Uani 1 1 d .
H5 H 0.1552 0.6372 0.7124 0.049 Uiso 1 1 calc R
C4 C 0.1135(3) 0.9162(6) 0.7785(4) 0.0592(19) Uani 1 1 d .
H4 H 0.1170 1.0154 0.7760 0.071 Uiso 1 1 calc R
C10 C 0.3739(2) 1.0220(5) 0.4429(3) 0.0270(10) Uani 1 1 d .
C9 C 0.3206(2) 0.9887(5) 0.4776(3) 0.0298(11) Uani 1 1 d .
O1 O 0.01644(16) 0.5248(3) 0.8646(2) 0.0330(8) Uani 1 1 d .
O3 O 0.42595(14) 0.9513(3) 0.46775(19) 0.0294(7) Uani 1 1 d .
O4 O 0.36679(16) 1.1236(4) 0.3936(2) 0.0378(9) Uani 1 1 d .
O7 O -0.05787(15) 0.7679(3) 1.15447(19) 0.0300(8) Uani 1 1 d .
C14 C -0.0364(2) 0.7490(5) 1.2303(3) 0.0245(10) Uani 1 1 d .
O8 O -0.07005(15) 0.7317(3) 1.27666(19) 0.0284(7) Uani 1 1 d .
O5 O -0.06059(15) 0.8738(3) 0.9928(2) 0.0294(7) Uani 1 1 d .
O1W O 0.7963(2) 0.8035(6) 0.2568(3) 0.0690(13) Uani 1 1 d D
C13 C -0.0356(2) 0.9844(5) 0.9752(3) 0.0258(10) Uani 1 1 d .
O6 O -0.06326(15) 1.0736(3) 0.92023(19) 0.0295(7) Uani 1 1 d .
H1W H 0.826(6) 0.751(13) 0.252(8) 0.37(11) Uiso 1 1 d D
H2W H 0.788(4) 0.775(9) 0.298(3) 0.12(4) Uiso 1 1 d D
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'
Pr Pr -0.2180 2.8214 '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
O1 Pr1 O2 132.15(11) 5_567 .
O1 Pr1 O6 152.76(11) 5_567 5_577
O2 Pr1 O6 72.88(11) . 5_577
O1 Pr1 O5 127.06(11) 5_567 .
O2 Pr1 O5 71.55(11) . .
O6 Pr1 O5 65.15(10) 5_577 .
O1 Pr1 O3 70.46(11) 5_567 8_466
O2 Pr1 O3 74.70(11) . 8_466
O6 Pr1 O3 134.92(10) 5_577 8_466
O5 Pr1 O3 75.40(11) . 8_466
O1 Pr1 O8 78.24(10) 5_567 2_557
O2 Pr1 O8 137.12(11) . 2_557
O6 Pr1 O8 74.77(10) 5_577 2_557
O5 Pr1 O8 117.93(11) . 2_557
O3 Pr1 O8 146.92(10) 8_466 2_557
O1 Pr1 O7 72.51(11) 5_567 .
O2 Pr1 O7 143.63(11) . .
O6 Pr1 O7 92.20(11) 5_577 .
O5 Pr1 O7 72.09(10) . .
O3 Pr1 O7 95.80(10) 8_466 .
O8 Pr1 O7 64.01(10) 2_557 .
O1 Pr1 O4 97.04(12) 5_567 4_546
O2 Pr1 O4 74.73(12) . 4_546
O6 Pr1 O4 77.92(11) 5_577 4_546
O5 Pr1 O4 135.58(11) . 4_546
O3 Pr1 O4 121.88(10) 8_466 4_546
O8 Pr1 O4 71.58(10) 2_557 4_546
O7 Pr1 O4 135.54(11) . 4_546
O1 Pr1 O3 72.37(10) 5_567 4_546
O2 Pr1 O3 67.25(10) . 4_546
O6 Pr1 O3 119.01(10) 5_577 4_546
O5 Pr1 O3 133.67(10) . 4_546
O3 Pr1 O3 74.18(10) 8_466 4_546
O8 Pr1 O3 106.58(10) 2_557 4_546
O7 Pr1 O3 144.83(10) . 4_546
O4 Pr1 O3 48.59(10) 4_546 4_546
O1 Pr1 C10 88.79(12) 5_567 4_546
O2 Pr1 C10 64.12(12) . 4_546
O6 Pr1 C10 95.83(12) 5_577 4_546
O5 Pr1 C10 135.33(11) . 4_546
O3 Pr1 C10 97.31(12) 8_466 4_546
O8 Pr1 C10 92.35(11) 2_557 4_546
O7 Pr1 C10 152.00(11) . 4_546
O4 Pr1 C10 24.57(11) 4_546 4_546
O3 Pr1 C10 25.01(11) 4_546 4_546
N2 Ag2 N1 155.89(17) . .
C1 O2 Pr1 139.0(3) . .
C7 N2 C12 117.4(5) . .
C7 N2 Ag2 123.5(4) . .
C12 N2 Ag2 119.0(4) . .
O2 C1 O1 126.8(4) . .
O2 C1 C2 116.0(4) . .
O1 C1 C2 117.1(4) . .
C3 C2 C6 117.3(4) . .
C3 C2 C1 121.9(4) . .
C6 C2 C1 120.8(4) . .
C5 C6 C2 119.4(5) . .
C5 C6 H6 120.3 . .
C2 C6 H6 120.3 . .
C4 C3 C2 119.2(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C9 C11 C12 120.0(5) . .
C9 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C9 C8 C7 119.7(5) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
N2 C12 C11 122.8(5) . .
N2 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
N2 C7 C8 122.2(5) . .
N2 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C4 N1 C5 116.2(4) . .
C4 N1 Ag2 121.1(4) . .
C5 N1 Ag2 121.7(3) . .
N1 C5 C6 123.8(5) . .
N1 C5 H5 118.1 . .
C6 C5 H5 118.1 . .
N1 C4 C3 124.2(5) . .
N1 C4 H4 117.9 . .
C3 C4 H4 117.9 . .
O4 C10 O3 121.7(4) . .
O4 C10 C9 119.2(4) . .
O3 C10 C9 118.9(4) . .
O4 C10 Pr1 58.2(2) . 4_556
O3 C10 Pr1 67.6(2) . 4_556
C9 C10 Pr1 155.8(3) . 4_556
C11 C9 C8 117.4(5) . .
C11 C9 C10 120.6(4) . .
C8 C9 C10 121.7(4) . .
C1 O1 Pr1 139.4(3) . 5_567
C10 O3 Pr1 153.8(3) . 8_565
C10 O3 Pr1 87.4(3) . 4_556
Pr1 O3 Pr1 105.82(10) 8_565 4_556
C10 O4 Pr1 97.3(3) . 4_556
C14 O7 Pr1 116.7(3) . .
O7 C14 O8 125.9(4) . .
O7 C14 C14 117.0(5) . 2_557
O8 C14 C14 117.2(5) . 2_557
C14 O8 Pr1 118.9(3) . 2_557
C13 O5 Pr1 117.8(3) . .
H1W O1W H2W 107.1(18) . .
O5 C13 O6 126.0(4) . .
O5 C13 C13 117.4(5) . 5_577
O6 C13 C13 116.6(5) . 5_577
C13 O6 Pr1 117.9(3) . 5_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O1 2.417(3) 5_567
Pr1 O2 2.478(3) .
Pr1 O6 2.486(3) 5_577
Pr1 O5 2.488(3) .
Pr1 O3 2.518(3) 8_466
Pr1 O8 2.524(3) 2_557
Pr1 O7 2.527(3) .
Pr1 O4 2.555(3) 4_546
Pr1 O3 2.760(3) 4_546
Pr1 C10 2.983(5) 4_546
Ag2 N2 2.179(4) .
Ag2 N1 2.176(4) .
O2 C1 1.250(5) .
N2 C7 1.322(7) .
N2 C12 1.321(7) .
C1 O1 1.248(5) .
C1 C2 1.509(6) .
C2 C3 1.376(6) .
C2 C6 1.380(6) .
C6 C5 1.363(7) .
C6 H6 0.9300 .
C3 C4 1.366(7) .
C3 H3 0.9300 .
C11 C9 1.352(7) .
C11 C12 1.378(7) .
C11 H11 0.9300 .
C8 C9 1.365(7) .
C8 C7 1.389(8) .
C8 H8 0.9300 .
C12 H12 0.9300 .
C7 H7 0.9300 .
N1 C4 1.323(7) .
N1 C5 1.332(6) .
C5 H5 0.9300 .
C4 H4 0.9300 .
C10 O4 1.250(5) .
C10 O3 1.262(5) .
C10 C9 1.503(6) .
C10 Pr1 2.983(5) 4_556
O1 Pr1 2.417(3) 5_567
O3 Pr1 2.518(3) 8_565
O3 Pr1 2.760(3) 4_556
O4 Pr1 2.555(3) 4_556
O7 C14 1.256(5) .
C14 O8 1.262(5) .
C14 C14 1.510(9) 2_557
O8 Pr1 2.524(3) 2_557
O5 C13 1.250(5) .
O1W H1W 0.84(13) .
O1W H2W 0.839(10) .
C13 O6 1.260(5) .
C13 C13 1.538(9) 5_577
O6 Pr1 2.486(3) 5_577
