#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/08/2220836.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220836
loop_
_publ_author_name
'Guan, Biao'
'Zhang, Chao-Hua'
'Song, Wen-Dong'
_publ_section_title
;catena-Poly[[[tetraaquapraseodymium(III)]-di-μ-nicotinato-κ²O:N;κ²O:N-disilver(I)-di-μ-nicotinato-κ²N:O;κ²N:O]
 perchlorate monohydrate]
;
_journal_coeditor_code           HY2177
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m208
_journal_page_last               m209
_journal_paper_doi               10.1107/S1600536809001718
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag2 Pr (C6 H4 N O2)4 (H2 O)4] Cl O4, H2 O'
_chemical_formula_moiety         'C24 H24 Ag2 N4 O12 Pr +, Cl O4 -, H2 O'
_chemical_formula_sum            'C24 H26 Ag2 Cl N4 O17 Pr'
_chemical_formula_weight         1034.59
_chemical_name_systematic
;
catena-Poly[[[tetraaquapraseodymium(III)]-di-μ-nicotinato-
κ²O:N;κ²O:N-disilver(I)-di-μ-nicotinato-
κ²N:O;κ²N:O] perchlorate monohydrate]
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   35.396(3)
_cell_length_b                   12.3733(10)
_cell_length_c                   15.2324(13)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     6671.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16336
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.865
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      4.104
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0363
_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)+(0.0479P)²+31.5675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2478
_reflns_number_total             3065
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2177.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_cell_volume        6671.2(10)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2220836
_cod_database_fobs_code          2220836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr1 0.2500 1.08315(12) 0.2500 0.0216(5) Uani d S 1 . .
Ag Ag1 0.11088(6) 0.60988(15) 0.56463(12) 0.0439(6) Uani d . 1 . .
C C2 0.1570(6) 0.8876(17) 0.4208(13) 0.031(5) Uani d . 1 . .
C C6 0.1963(6) 0.9230(16) 0.3979(13) 0.027(4) Uani d . 1 . .
C C3 0.1260(7) 0.943(2) 0.3901(17) 0.048(6) Uani d . 1 . .
H H3 0.1292 1.0038 0.3555 0.058 Uiso calc R 1 . .
C C1 0.1508(6) 0.7976(18) 0.4725(13) 0.033(5) Uani d . 1 . .
H H1 0.1716 0.7607 0.4945 0.040 Uiso calc R 1 . .
C C4 0.0904(8) 0.908(2) 0.411(2) 0.067(9) Uani d . 1 . .
H H4 0.0692 0.9439 0.3899 0.081 Uiso calc R 1 . .
C C5 0.0867(7) 0.816(2) 0.4631(18) 0.054(7) Uani d . 1 . .
H H5 0.0625 0.7927 0.4782 0.065 Uiso calc R 1 . .
N N1 0.1163(5) 0.7608(15) 0.4925(12) 0.040(5) Uani d . 1 . .
O O1 0.2002(4) 0.9976(12) 0.3439(9) 0.035(3) Uani d . 1 . .
O O2 0.2235(4) 0.8725(12) 0.4344(9) 0.033(3) Uani d . 1 . .
N N2 0.1025(5) 0.4681(15) 0.6456(12) 0.037(4) Uani d . 1 . .
C C7 0.1323(6) 0.4144(16) 0.6770(14) 0.032(5) Uani d . 1 . .
H H7 0.1563 0.4385 0.6610 0.038 Uiso calc R 1 . .
C C11 0.0685(8) 0.434(2) 0.669(2) 0.057(8) Uani d . 1 . .
H H11 0.0474 0.4718 0.6489 0.069 Uiso calc R 1 . .
Cl Cl1 0.0000 0.6849(10) 0.5898(10) 0.080(4) Uani d SD 1 . .
O O7 0.0000 0.803(3) 0.588(4) 0.150(19) Uani d SDU 1 . .
O O6 0.0000 0.647(5) 0.685(4) 0.25(4) Uani d SDU 1 . .
C C8 0.1300(6) 0.3255(16) 0.7316(13) 0.030(5) Uani d . 1 . .
C C9 0.0945(7) 0.292(2) 0.7558(19) 0.057(8) Uani d . 1 . .
H H9 0.0914 0.2344 0.7941 0.069 Uiso calc R 1 . .
C C10 0.0631(8) 0.346(3) 0.723(3) 0.082(12) Uani d . 1 . .
H H10 0.0388 0.3232 0.7362 0.098 Uiso calc R 1 . .
C C12 0.1652(6) 0.2676(16) 0.7619(13) 0.028(4) Uani d . 1 . .
O O3 0.1962(4) 0.3019(12) 0.7341(9) 0.032(3) Uani d . 1 . .
O O4 0.1611(4) 0.1878(13) 0.8104(11) 0.044(4) Uani d . 1 . .
O O1W 0.2180(4) 0.9435(12) 0.1603(9) 0.035(4) Uani d D 1 . .
H H1W 0.2373 0.9195 0.1295 0.053 Uiso d RD 1 . .
H H2W 0.1996 0.8918 0.1807 0.053 Uiso d RD 1 . .
O O2W 0.2515(5) 1.1653(13) 0.3996(10) 0.046(4) Uani d D 1 . .
H H3W 0.2615 1.2394 0.4110 0.069 Uiso d RD 1 . .
H H4W 0.2454 1.1409 0.4486 0.069 Uiso d RD 1 . .
O O3W 0.1776(8) 0.5000 0.5000 0.080(10) Uani d S 1 . .
H H5W 0.1920 0.5010 0.4583 0.120 Uiso d R 1 . .
O O5 0.0324(9) 0.643(3) 0.565(3) 0.19(2) Uani d DU 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Pr1 O3 13_566 11_575 106.9(7) ?
O3 Pr1 O1W 13_566 . 146.7(5) ?
O3 Pr1 O1W 11_575 . 89.7(5) ?
O3 Pr1 O1W 13_566 7_545 89.7(5) ?
O3 Pr1 O1W 11_575 7_545 146.7(5) ?
O1W Pr1 O1W . 7_545 91.5(7) ?
O3 Pr1 O2W 13_566 . 69.4(5) ?
O3 Pr1 O2W 11_575 . 82.3(5) ?
O1W Pr1 O2W . . 142.9(5) ?
O1W Pr1 O2W 7_545 . 76.7(5) ?
O3 Pr1 O2W 13_566 7_545 82.3(5) ?
O3 Pr1 O2W 11_575 7_545 69.4(5) ?
O1W Pr1 O2W . 7_545 76.7(5) ?
O1W Pr1 O2W 7_545 7_545 142.9(5) ?
O2W Pr1 O2W . 7_545 131.9(7) ?
O3 Pr1 O1 13_566 . 139.0(5) ?
O3 Pr1 O1 11_575 . 75.5(5) ?
O1W Pr1 O1 . . 72.5(5) ?
O1W Pr1 O1 7_545 . 73.2(5) ?
O2W Pr1 O1 . . 70.5(5) ?
O2W Pr1 O1 7_545 . 132.8(5) ?
O3 Pr1 O1 13_566 7_545 75.5(5) ?
O3 Pr1 O1 11_575 7_545 139.0(5) ?
O1W Pr1 O1 . 7_545 73.2(5) ?
O1W Pr1 O1 7_545 7_545 72.5(5) ?
O2W Pr1 O1 . 7_545 132.8(5) ?
O2W Pr1 O1 7_545 7_545 70.5(5) ?
O1 Pr1 O1 . 7_545 129.9(7) ?
N2 Ag1 N1 . . 174.6(7) ?
N2 Ag1 Ag1 . 4_566 71.2(5) ?
N1 Ag1 Ag1 . 4_566 113.5(5) ?
C3 C2 C1 . . 118(2) ?
C3 C2 C6 . . 121.2(19) ?
C1 C2 C6 . . 121(2) ?
O1 C6 O2 . . 124.6(19) ?
O1 C6 C2 . . 118.3(19) ?
O2 C6 C2 . . 117.1(17) ?
C4 C3 C2 . . 120(2) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
N1 C1 C2 . . 123(2) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C4 C5 . . 118(3) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123(2) ?
N1 C5 H5 . . 118.7 ?
C4 C5 H5 . . 118.7 ?
C5 N1 C1 . . 118(2) ?
C5 N1 Ag1 . . 122.9(16) ?
C1 N1 Ag1 . . 119.1(15) ?
C6 O1 Pr1 . . 140.4(13) ?
C11 N2 C7 . . 118(2) ?
C11 N2 Ag1 . . 122.3(16) ?
C7 N2 Ag1 . . 119.9(14) ?
N2 C7 C8 . . 124(2) ?
N2 C7 H7 . . 117.8 ?
C8 C7 H7 . . 117.8 ?
N2 C11 C10 . . 123(2) ?
N2 C11 H11 . . 118.7 ?
C10 C11 H11 . . 118.7 ?
O5 Cl1 O5 12 . 122(4) ?
O5 Cl1 O7 12 . 113.2(18) ?
O5 Cl1 O7 . . 113.2(18) ?
O5 Cl1 O6 12 . 98(2) ?
O5 Cl1 O6 . . 98(2) ?
O7 Cl1 O6 . . 109(3) ?
C9 C8 C7 . . 117(2) ?
C9 C8 C12 . . 122.1(19) ?
C7 C8 C12 . . 120.9(19) ?
C8 C9 C10 . . 119(2) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C11 C10 C9 . . 119(3) ?
C11 C10 H10 . . 120.5 ?
C9 C10 H10 . . 120.5 ?
O4 C12 O3 . . 124.9(19) ?
O4 C12 C8 . . 117.7(18) ?
O3 C12 C8 . . 117.4(18) ?
C12 O3 Pr1 . 13_566 150.2(13) ?
Pr1 O1W H1W . . 100.1 ?
Pr1 O1W H2W . . 126.4 ?
H1W O1W H2W . . 118.2 ?
Pr1 O2W H3W . . 122.7 ?
Pr1 O2W H4W . . 131.7 ?
H3W O2W H4W . . 105.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 O3 13_566 2.390(14) y
Pr1 O1W . 2.477(14) y
Pr1 O2W . 2.495(14) y
Pr1 O1 . 2.504(13) y
Ag1 N2 . 2.165(18) y
Ag1 N1 . 2.175(18) y
Ag1 O4 10_567 2.777(16) y
Ag1 O5 . 2.81(3) y
Ag1 O3W . 2.90(2) y
Ag1 Ag1 4_566 3.357(2) ?
C2 C3 . 1.37(3) ?
C2 C1 . 1.38(3) ?
C2 C6 . 1.50(3) ?
C6 O1 . 1.24(2) ?
C6 O2 . 1.27(3) ?
C3 C4 . 1.37(4) ?
C3 H3 . 0.9300 ?
C1 N1 . 1.34(3) ?
C1 H1 . 0.9300 ?
C4 C5 . 1.39(4) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.33(3) ?
C5 H5 . 0.9300 ?
N2 C11 . 1.32(3) ?
N2 C7 . 1.34(3) ?
C7 C8 . 1.38(3) ?
C7 H7 . 0.9300 ?
C11 C10 . 1.37(4) ?
C11 H11 . 0.9300 ?
Cl1 O5 12 1.31(3) ?
Cl1 O5 . 1.31(3) ?
Cl1 O7 . 1.46(4) ?
Cl1 O6 . 1.52(5) ?
C8 C9 . 1.37(3) ?
C8 C12 . 1.51(3) ?
C9 C10 . 1.39(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C12 O4 . 1.24(2) ?
C12 O3 . 1.25(2) ?
O1W H1W . 0.88 ?
O1W H2W . 0.97 ?
O2W H3W . 1.00 ?
O2W H4W . 0.83 ?
O3W H5W . 0.82 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O2 7_545 0.88 1.79 2.67(2) 179
O1W H2W O4 4_566 0.97 1.68 2.63(2) 163
O2W H3W O2 16 1.00 1.77 2.77(2) 176
O2W H4W O2 4_576 0.83 1.95 2.76(2) 162
O3W H5W O1W 10_556 0.82 2.15 2.91(2) 157
