#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:48:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011240.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_7011240
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 H18 Ag B F4 N2 O6'
_chemical_formula_weight         516.99
_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                 90.487(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7779(2)
_cell_length_b                   12.8758(4)
_cell_length_c                   25.7377(7)
_cell_measurement_reflns_used    110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.77
_cell_volume                     1914.69(10)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .4658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .41
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0238(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0552
_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)+(0.0711P)²+4.9435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                2720
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109298g.txt
_cod_data_source_block           2
_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        1914.7(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011240
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 0.80501(8) 0.43690(4) 0.513844(18) 0.0568(3) Uani 1 1 d . . .
O1W O 0.8036(9) 0.8191(4) 0.0513(2) 0.0749(13) Uani 1 1 d . . .
O2W O 0.8331(16) 0.7980(6) 0.1584(3) 0.129(3) Uani 1 1 d . . .
O1 O 0.6369(7) 0.5128(4) 0.44570(16) 0.0582(11) Uani 1 1 d . . .
O2 O 0.9498(7) 0.6006(4) 0.42199(17) 0.0704(14) Uani 1 1 d . . .
O3 O 0.6111(8) 0.2275(4) 0.0104(2) 0.0789(15) Uani 1 1 d . . .
O4 O 0.9140(9) 0.3285(4) -0.0063(2) 0.0724(13) Uani 1 1 d . . .
N1 N 0.4137(8) 0.6678(4) 0.27688(16) 0.0447(11) Uani 1 1 d . . .
N2 N 0.4126(8) 0.5548(4) 0.09875(16) 0.0450(11) Uani 1 1 d . . .
C1 C 0.7495(10) 0.5698(4) 0.4163(2) 0.0431(12) Uani 1 1 d . . .
C2 C 0.6244(9) 0.6064(4) 0.36720(19) 0.0397(11) Uani 1 1 d . . .
C3 C 0.7217(9) 0.6822(4) 0.3366(2) 0.0444(12) Uani 1 1 d . . .
H3A H 0.8607 0.7132 0.3464 0.053 Uiso 1 1 calc R . .
C4 C 0.6106(10) 0.7116(5) 0.2914(2) 0.0473(13) Uani 1 1 d . . .
H4A H 0.6752 0.7630 0.2707 0.057 Uiso 1 1 calc R . .
C5 C 0.3137(10) 0.5956(6) 0.3066(2) 0.0554(15) Uani 1 1 d . . .
H5A H 0.1731 0.5667 0.2963 0.066 Uiso 1 1 calc R . .
C6 C 0.4176(10) 0.5638(5) 0.3523(2) 0.0506(14) Uani 1 1 d . . .
H6A H 0.3474 0.5137 0.3729 0.061 Uiso 1 1 calc R . .
C7 C 0.3104(11) 0.6946(5) 0.2253(2) 0.0544(15) Uani 1 1 d . . .
H7A H 0.1434 0.6874 0.2263 0.065 Uiso 1 1 calc R . .
H7B H 0.3473 0.7658 0.2163 0.065 Uiso 1 1 calc R . .
C8 C 0.4094(11) 0.6220(5) 0.1864(2) 0.0559(16) Uani 1 1 d . . .
H8A H 0.3773 0.5512 0.1970 0.067 Uiso 1 1 calc R . .
H8B H 0.5761 0.6307 0.1858 0.067 Uiso 1 1 calc R . .
C9 C 0.3133(11) 0.6386(5) 0.1317(2) 0.0552(15) Uani 1 1 d . . .
H9A H 0.1456 0.6344 0.1317 0.066 Uiso 1 1 calc R . .
H9B H 0.3581 0.7063 0.1187 0.066 Uiso 1 1 calc R . .
C10 C 0.6176(10) 0.5705(4) 0.0763(2) 0.0462(13) Uani 1 1 d . . .
H10A H 0.6894 0.6350 0.0790 0.055 Uiso 1 1 calc R . .
C11 C 0.7213(10) 0.4927(5) 0.0494(2) 0.0460(13) Uani 1 1 d . . .
H11A H 0.8643 0.5039 0.0341 0.055 Uiso 1 1 calc R . .
C12 C 0.6150(10) 0.3969(4) 0.0449(2) 0.0436(12) Uani 1 1 d . . .
C13 C 0.4033(10) 0.3829(5) 0.0685(2) 0.0503(14) Uani 1 1 d . . .
H13A H 0.3273 0.3194 0.0659 0.060 Uiso 1 1 calc R . .
C14 C 0.3071(10) 0.4619(5) 0.0956(2) 0.0500(14) Uani 1 1 d . . .
H14A H 0.1665 0.4518 0.1121 0.060 Uiso 1 1 calc R . .
C15 C 0.7241(11) 0.3093(5) 0.0136(2) 0.0544(15) Uani 1 1 d . . .
B1 B 0.8581(13) 0.4336(6) 0.2151(3) 0.0577(18) Uani 1 1 d . . .
F11 F 0.9230(18) 0.5342(9) 0.2037(5) 0.098(3) Uiso 0.561(12) 1 d P A 1
F12 F 0.6518(16) 0.4277(7) 0.2398(4) 0.086(3) Uiso 0.561(12) 1 d P A 1
F13 F 1.0421(19) 0.4000(9) 0.2490(5) 0.108(4) Uiso 0.561(12) 1 d P A 1
F14 F 0.864(2) 0.3611(11) 0.1779(5) 0.135(5) Uiso 0.561(12) 1 d P A 1
F21 F 0.832(3) 0.4681(14) 0.2618(7) 0.138(6) Uiso 0.445(12) 1 d P A 2
F22 F 0.634(2) 0.4017(10) 0.2064(6) 0.099(4) Uiso 0.445(12) 1 d P A 2
F23 F 0.9031(16) 0.5111(8) 0.1789(4) 0.066(3) Uiso 0.445(12) 1 d P A 2
F24 F 1.010(3) 0.3628(14) 0.2122(7) 0.134(6) Uiso 0.445(12) 1 d P A 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O2 Ag1 O1 162.56(17) 3_766 . ?
O2 Ag1 O3 97.49(19) 3_766 4_566 ?
O1 Ag1 O3 99.10(18) . 4_566 ?
O2 Ag1 Ag1 79.09(12) 3_766 3_766 ?
O1 Ag1 Ag1 83.92(11) . 3_766 ?
O3 Ag1 Ag1 149.08(14) 4_566 3_766 ?
C1 O1 Ag1 120.8(4) . . ?
C1 O2 Ag1 127.7(4) . 3_766 ?
C15 O3 Ag1 120.1(4) . 4_565 ?
C4 N1 C5 120.7(5) . . ?
C4 N1 C7 119.3(5) . . ?
C5 N1 C7 119.9(5) . . ?
C10 N2 C14 120.7(5) . . ?
C10 N2 C9 118.9(5) . . ?
C14 N2 C9 120.2(5) . . ?
O2 C1 O1 128.0(5) . . ?
O2 C1 C2 115.9(5) . . ?
O1 C1 C2 116.1(5) . . ?
C6 C2 C3 119.0(5) . . ?
C6 C2 C1 121.0(5) . . ?
C3 C2 C1 120.0(5) . . ?
C2 C3 C4 119.2(5) . . ?
N1 C4 C3 121.0(5) . . ?
N1 C5 C6 120.5(5) . . ?
C2 C6 C5 119.5(5) . . ?
C8 C7 N1 107.5(5) . . ?
C7 C8 C9 113.2(5) . . ?
N2 C9 C8 106.6(5) . . ?
N2 C10 C11 120.2(5) . . ?
C10 C11 C12 120.2(5) . . ?
C11 C12 C13 118.2(5) . . ?
C11 C12 C15 121.3(5) . . ?
C13 C12 C15 120.5(5) . . ?
C14 C13 C12 119.8(6) . . ?
N2 C14 C13 120.8(5) . . ?
O4 C15 O3 127.5(6) . . ?
O4 C15 C12 116.2(6) . . ?
O3 C15 C12 116.3(6) . . ?
F24 B1 F21 112.8(13) . . ?
F24 B1 F14 55.5(9) . . ?
F21 B1 F14 155.5(12) . . ?
F24 B1 F12 126.7(10) . . ?
F21 B1 F12 58.2(9) . . ?
F14 B1 F12 108.9(9) . . ?
F24 B1 F22 115.3(12) . . ?
F21 B1 F22 97.9(11) . . ?
F14 B1 F22 72.9(9) . . ?
F12 B1 F22 39.7(6) . . ?
F24 B1 F11 118.2(10) . . ?
F21 B1 F11 84.9(10) . . ?
F14 B1 F11 119.5(10) . . ?
F12 B1 F11 113.2(7) . . ?
F22 B1 F11 120.1(9) . . ?
F24 B1 F23 110.1(10) . . ?
F21 B1 F23 113.7(10) . . ?
F14 B1 F23 90.8(9) . . ?
F12 B1 F23 121.6(7) . . ?
F22 B1 F23 106.6(9) . . ?
F11 B1 F23 29.8(5) . . ?
F24 B1 F13 46.4(8) . . ?
F21 B1 F13 68.3(10) . . ?
F14 B1 F13 101.6(8) . . ?
F12 B1 F13 110.3(8) . . ?
F22 B1 F13 134.5(9) . . ?
F11 B1 F13 102.2(9) . . ?
F23 B1 F13 118.8(8) . . ?
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 O2 2.220(4) 3_766 ?
Ag1 O1 2.224(4) . ?
Ag1 O3 2.396(5) 4_566 ?
Ag1 Ag1 2.8728(9) 3_766 ?
O1 C1 1.242(7) . ?
O2 C1 1.231(7) . ?
O2 Ag1 2.220(4) 3_766 ?
O3 C15 1.242(8) . ?
O3 Ag1 2.396(5) 4_565 ?
O4 C15 1.238(8) . ?
N1 C4 1.321(7) . ?
N1 C5 1.337(8) . ?
N1 C7 1.491(7) . ?
N2 C10 1.338(8) . ?
N2 C14 1.345(8) . ?
N2 C9 1.490(7) . ?
C1 C2 1.526(7) . ?
C2 C6 1.367(8) . ?
C2 C3 1.376(8) . ?
C3 C4 1.379(8) . ?
C5 C6 1.380(8) . ?
C7 C8 1.489(8) . ?
C8 C9 1.523(8) . ?
C10 C11 1.360(8) . ?
C11 C12 1.382(8) . ?
C12 C13 1.383(8) . ?
C12 C15 1.526(8) . ?
C13 C14 1.354(9) . ?
B1 F24 1.268(18) . ?
B1 F21 1.292(18) . ?
B1 F14 1.338(15) . ?
B1 F12 1.357(12) . ?
B1 F22 1.377(15) . ?
B1 F11 1.381(13) . ?
B1 F23 1.391(12) . ?
B1 F13 1.436(14) . ?
