#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:48:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011241.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_7011241
loop_
_publ_author_name
'Xing Zhang'
'Guo-Cong Guo'
'Fa-Kun Zheng'
'Guo-Wei Zhou'
'Jiang-Gao Mao'
'Zhen-Chao Dong'
'Jin-Shun Huang'
'Thomas C. W. Mak'
_publ_section_title
;
 Self-assembly of silver(I) coordination polymers with novel layered
 open network structures based on a flexible double betaine ligand
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1344
_journal_page_last               1349
_journal_paper_doi               10.1039/b109298g
_journal_year                    2002
_chemical_formula_sum            'C15 H16 Ag2 Cl2 N2 O13'
_chemical_formula_weight         718.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.125(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7755(3)
_cell_length_b                   30.745(1)
_cell_length_c                   12.1968(5)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.32
_cell_volume                     2164.27(16)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7323
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .8352
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .32
_refine_diff_density_max         2.065
_refine_diff_density_min         -2.555
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0069(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+12.3925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3308
_reflns_number_total             3809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109298g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2164.3(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.21027(9) 0.481875(17) 0.58444(5) 0.0470(2) Uani 1 1 d . . .
Ag2 Ag 0.63854(12) 0.51153(3) 0.70819(9) 0.0900(4) Uani 1 1 d . . .
Cl1 Cl 0.3985(4) 0.41630(8) 0.85381(17) 0.0704(6) Uani 1 1 d . . .
Cl2 Cl 0.3539(3) 0.76553(6) 0.75491(15) 0.0511(5) Uani 1 1 d . . .
OW O 0.840(2) 0.5092(4) 0.8993(10) 0.147(4) Uani 1 1 d . . .
O1 O 0.4427(7) 0.42838(15) 0.5301(4) 0.0444(11) Uani 1 1 d . . .
O2 O 0.7690(8) 0.46234(14) 0.5891(4) 0.0409(10) Uani 1 1 d . . .
O3 O 0.6187(8) 0.06060(17) 0.7495(5) 0.0550(14) Uani 1 1 d . . .
O4 O 0.9537(8) 0.03986(15) 0.8314(4) 0.0465(12) Uani 1 1 d . . .
O5 O 0.3855(16) 0.4203(5) 0.9659(6) 0.140(4) Uani 1 1 d . . .
O6 O 0.297(2) 0.3751(3) 0.8247(9) 0.145(4) Uani 1 1 d . . .
O7 O 0.276(2) 0.4478(3) 0.7959(7) 0.122(3) Uani 1 1 d . . .
O8 O 0.6312(19) 0.4172(5) 0.8228(10) 0.166(5) Uani 1 1 d . . .
O9 O 0.197(3) 0.7772(3) 0.6776(11) 0.208(8) Uani 1 1 d . . .
O10 O 0.5896(18) 0.7696(3) 0.7235(9) 0.129(4) Uani 1 1 d . . .
O11 O 0.3410(12) 0.7917(2) 0.8496(6) 0.084(2) Uani 1 1 d . . .
O12 O 0.3179(13) 0.7206(2) 0.7839(5) 0.0772(18) Uani 1 1 d . . .
N1 N 1.0630(8) 0.31720(15) 0.5018(4) 0.0325(11) Uani 1 1 d . . .
N2 N 1.1470(9) 0.16113(16) 0.5774(4) 0.0346(11) Uani 1 1 d . . .
C1 C 0.6550(11) 0.4301(2) 0.5542(5) 0.0342(13) Uani 1 1 d . . .
C2 C 0.7940(10) 0.38918(18) 0.5369(5) 0.0306(12) Uani 1 1 d . . .
C3 C 0.7408(11) 0.3609(2) 0.4517(5) 0.0381(14) Uani 1 1 d . . .
H3A H 0.6106 0.3658 0.4062 0.046 Uiso 1 1 calc R . .
C4 C 0.8786(12) 0.3259(2) 0.4343(5) 0.0390(14) Uani 1 1 d . . .
H4A H 0.8451 0.3076 0.3750 0.047 Uiso 1 1 calc R . .
C5 C 1.1133(11) 0.3432(2) 0.5878(6) 0.0380(14) Uani 1 1 d . . .
H5A H 1.2389 0.3367 0.6349 0.046 Uiso 1 1 calc R . .
C6 C 0.9807(11) 0.3794(2) 0.6069(5) 0.0369(14) Uani 1 1 d . . .
H6A H 1.0165 0.3973 0.6668 0.044 Uiso 1 1 calc R . .
C7 C 1.2053(12) 0.27817(19) 0.4800(6) 0.0395(15) Uani 1 1 d . . .
H7A H 1.3651 0.2835 0.5034 0.047 Uiso 1 1 calc R . .
H7B H 1.2007 0.2720 0.4020 0.047 Uiso 1 1 calc R . .
C8 C 1.1116(11) 0.23946(19) 0.5420(5) 0.0348(13) Uani 1 1 d . . .
H8A H 0.9487 0.2355 0.5224 0.042 Uiso 1 1 calc R . .
H8B H 1.1259 0.2449 0.6203 0.042 Uiso 1 1 calc R . .
C9 C 1.2444(12) 0.1983(2) 0.5146(6) 0.0414(15) Uani 1 1 d . . .
H9B H 1.2296 0.1924 0.4365 0.050 Uiso 1 1 calc R . .
H9C H 1.4075 0.2019 0.5344 0.050 Uiso 1 1 calc R . .
C10 C 1.2477(11) 0.1489(2) 0.6733(6) 0.0394(14) Uani 1 1 d . . .
H10A H 1.3822 0.1628 0.6987 0.047 Uiso 1 1 calc R . .
C11 C 1.1553(11) 0.1161(2) 0.7347(6) 0.0383(14) Uani 1 1 d . . .
H11A H 1.2288 0.1073 0.8001 0.046 Uiso 1 1 calc R . .
C12 C 0.9518(10) 0.0965(2) 0.6978(5) 0.0347(13) Uani 1 1 d . . .
C13 C 0.8529(12) 0.1090(2) 0.5980(6) 0.0445(16) Uani 1 1 d . . .
H13A H 0.7174 0.0958 0.5713 0.053 Uiso 1 1 calc R . .
C14 C 0.9549(13) 0.1410(2) 0.5384(6) 0.0448(16) Uani 1 1 d . . .
H14A H 0.8905 0.1488 0.4703 0.054 Uiso 1 1 calc R . .
C15 C 0.8327(11) 0.06192(19) 0.7653(5) 0.0362(14) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Ag1 O4 166.19(17) . 2_656 ?
O1 Ag1 O2 115.60(15) . 1_455 ?
O4 Ag1 O2 75.47(16) 2_656 1_455 ?
O1 Ag1 Ag2 83.09(12) . . ?
O4 Ag1 Ag2 83.33(12) 2_656 . ?
O2 Ag1 Ag2 147.71(10) 1_455 . ?
O1 Ag1 Ag1 119.72(13) . 3_566 ?
O4 Ag1 Ag1 73.17(12) 2_656 3_566 ?
O2 Ag1 Ag1 53.16(10) 1_455 3_566 ?
Ag2 Ag1 Ag1 141.55(3) . 3_566 ?
O3 Ag2 O2 149.53(19) 2_656 . ?
O3 Ag2 OW 95.4(4) 2_656 . ?
O2 Ag2 OW 114.7(3) . . ?
O3 Ag2 O4 116.36(18) 2_656 2_756 ?
O2 Ag2 O4 77.02(16) . 2_756 ?
OW Ag2 O4 78.1(3) . 2_756 ?
O3 Ag2 Ag1 76.92(13) 2_656 . ?
O2 Ag2 Ag1 76.08(12) . . ?
OW Ag2 Ag1 141.9(3) . . ?
O4 Ag2 Ag1 138.93(12) 2_756 . ?
O5 Cl1 O7 113.6(7) . . ?
O5 Cl1 O8 110.6(7) . . ?
O7 Cl1 O8 109.0(8) . . ?
O5 Cl1 O6 106.7(8) . . ?
O7 Cl1 O6 107.2(6) . . ?
O8 Cl1 O6 109.7(9) . . ?
O9 Cl2 O11 111.7(7) . . ?
O9 Cl2 O10 114.5(10) . . ?
O11 Cl2 O10 104.4(5) . . ?
O9 Cl2 O12 109.3(6) . . ?
O11 Cl2 O12 109.4(4) . . ?
O10 Cl2 O12 107.2(5) . . ?
C1 O1 Ag1 119.5(4) . . ?
C1 O2 Ag2 124.5(4) . . ?
C15 O3 Ag2 131.6(4) . 2_646 ?
C15 O4 Ag1 118.9(4) . 2_646 ?
C15 O4 Ag2 123.9(4) . 2_746 ?
Ag1 O4 Ag2 102.59(17) 2_646 2_746 ?
C5 N1 C4 120.2(5) . . ?
C5 N1 C7 121.1(5) . . ?
C4 N1 C7 118.7(5) . . ?
C10 N2 C14 120.4(5) . . ?
C10 N2 C9 120.1(6) . . ?
C14 N2 C9 119.5(6) . . ?
O1 C1 O2 127.5(6) . . ?
O1 C1 C2 117.0(5) . . ?
O2 C1 C2 115.5(5) . . ?
C3 C2 C6 118.3(5) . . ?
C3 C2 C1 121.7(5) . . ?
C6 C2 C1 120.0(5) . . ?
C4 C3 C2 120.0(6) . . ?
N1 C4 C3 121.0(6) . . ?
N1 C5 C6 120.6(6) . . ?
C5 C6 C2 119.8(6) . . ?
N1 C7 C8 109.5(5) . . ?
C7 C8 C9 110.5(5) . . ?
N2 C9 C8 108.7(5) . . ?
N2 C10 C11 121.1(6) . . ?
C10 C11 C12 119.1(6) . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 C15 119.5(6) . . ?
C11 C12 C15 121.6(6) . . ?
C14 C13 C12 119.8(6) . . ?
N2 C14 C13 120.6(6) . . ?
O3 C15 O4 127.7(6) . . ?
O3 C15 C12 113.9(6) . . ?
O4 C15 C12 118.3(5) . . ?
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 O1 2.239(4) . ?
Ag1 O4 2.281(4) 2_656 ?
Ag1 O2 2.621(5) 1_455 ?
Ag1 Ag2 2.9917(10) . ?
Ag1 Ag1 3.3186(11) 3_566 ?
Ag2 O3 2.192(5) 2_656 ?
Ag2 O2 2.247(4) . ?
Ag2 OW 2.566(11) . ?
Ag2 O4 2.573(5) 2_756 ?
Cl1 O5 1.377(8) . ?
Cl1 O7 1.379(8) . ?
Cl1 O8 1.410(10) . ?
Cl1 O6 1.436(10) . ?
Cl2 O9 1.332(8) . ?
Cl2 O11 1.411(6) . ?
Cl2 O10 1.433(9) . ?
Cl2 O12 1.442(7) . ?
O1 C1 1.252(8) . ?
O2 C1 1.256(8) . ?
O3 C15 1.244(8) . ?
O3 Ag2 2.192(5) 2_646 ?
O4 C15 1.247(8) . ?
O4 Ag1 2.281(4) 2_646 ?
O4 Ag2 2.573(5) 2_746 ?
N1 C5 1.342(8) . ?
N1 C4 1.348(8) . ?
N1 C7 1.484(7) . ?
N2 C10 1.340(8) . ?
N2 C14 1.342(9) . ?
N2 C9 1.496(8) . ?
C1 C2 1.510(8) . ?
C2 C3 1.381(9) . ?
C2 C6 1.384(8) . ?
C3 C4 1.360(9) . ?
C5 C6 1.376(9) . ?
C7 C8 1.520(8) . ?
C8 C9 1.524(8) . ?
C10 C11 1.375(9) . ?
C11 C12 1.382(9) . ?
C12 C13 1.380(9) . ?
C12 C15 1.523(8) . ?
C13 C14 1.369(10) . ?
