#------------------------------------------------------------------------------
#$Date: 2016-10-17 09:56:24 +0300 (Mon, 17 Oct 2016) $
#$Revision: 187362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/68/7226805.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_7226805
loop_
_publ_author_name
'Hou, Xiaomin'
'Tang, Sifu'
_publ_section_title
;
 Four new silver phosphonates constructed from semi-rigid phosphonate
 ligands: syntheses, structures and properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA21382K
_journal_year                    2016
_chemical_formula_sum            'C10 H14 Ag2 O6 P2'
_chemical_formula_weight         507.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.412(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.747(2)
_cell_length_b                   6.1736(16)
_cell_length_c                   15.970(5)
_cell_measurement_reflns_used    3501
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      3.028
_cell_volume                     663.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3501
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.028
_exptl_absorpt_coefficient_mu    3.214
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0303P)²+3.1481P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                920
_reflns_number_total             1144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra21382k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        663.2(4)
_cod_database_code               7226805
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 1.09388(8) -0.39670(7) 0.18825(3) 0.0373(2) Uani 1 1 d . .
O1 O 1.1663(5) 0.2619(6) 0.2424(2) 0.0238(9) Uani 1 1 d . .
O2 O 1.4746(5) 0.2251(6) 0.1627(2) 0.0260(9) Uani 1 1 d . .
H2A H 1.5332 0.2720 0.2058 0.039 Uiso 1 1 calc R U
O3 O 1.3060(6) -0.1115(6) 0.2157(2) 0.0267(9) Uani 1 1 d . .
P1 P 1.27351(19) 0.1182(2) 0.18427(8) 0.0167(3) Uani 1 1 d . .
C1 C 1.3610(8) 0.2901(10) -0.0524(4) 0.0280(13) Uani 1 1 d . .
H1A H 1.3261 0.1572 -0.0811 0.042 Uiso 1 1 calc R U
H1B H 1.4509 0.2599 -0.0043 0.042 Uiso 1 1 calc R U
H1C H 1.4238 0.3857 -0.0896 0.042 Uiso 1 1 calc R U
C2 C 1.1764(7) 0.3956(8) -0.0244(3) 0.0189(11) Uani 1 1 d . .
C3 C 1.0698(7) 0.3077(8) 0.0405(3) 0.0160(11) Uani 1 1 d . .
C4 C 0.8983(8) 0.4141(8) 0.0634(3) 0.0188(11) Uani 1 1 d . .
H4A H 0.8306 0.3557 0.1067 0.023 Uiso 1 1 calc R U
C5 C 1.1322(8) 0.0967(8) 0.0834(3) 0.0209(12) Uani 1 1 d . .
H5A H 1.2108 0.0153 0.0459 0.025 Uiso 1 1 calc R U
H5B H 1.0133 0.0128 0.0910 0.025 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O3 Ag1 O1 121.16(13) . 1_545
O3 Ag1 O1 93.87(14) . 2_745
O1 Ag1 O1 110.23(9) 1_545 2_745
O3 Ag1 C4 140.35(15) . 1_545
O1 Ag1 C4 87.55(15) 1_545 1_545
O1 Ag1 C4 101.28(15) 2_745 1_545
P1 O1 Ag1 113.8(2) . 1_565
P1 O1 Ag1 117.0(2) . 2_755
Ag1 O1 Ag1 114.19(15) 1_565 2_755
P1 O3 Ag1 125.7(2) . .
O1 P1 O3 114.3(2) . .
O1 P1 O2 110.5(2) . .
O3 P1 O2 111.1(2) . .
O1 P1 C5 110.2(2) . .
O3 P1 C5 106.2(2) . .
O2 P1 C5 103.9(2) . .
C4 C2 C3 117.4(5) 3_765 .
C4 C2 C1 120.5(5) 3_765 .
C3 C2 C1 122.1(5) . .
C4 C3 C2 119.2(5) . .
C4 C3 C5 119.3(5) . .
C2 C3 C5 121.4(5) . .
C3 C4 C2 123.4(5) . 3_765
C3 C4 Ag1 91.8(3) . 1_565
C2 C4 Ag1 96.2(3) 3_765 1_565
C3 C5 P1 116.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O3 2.290(4) .
Ag1 O1 2.316(4) 1_545
Ag1 O1 2.360(4) 2_745
Ag1 C4 2.584(5) 1_545
O1 P1 1.508(4) .
O1 Ag1 2.316(4) 1_565
O1 Ag1 2.360(4) 2_755
O2 P1 1.571(4) .
O3 P1 1.515(4) .
P1 C5 1.812(5) .
C1 C2 1.504(7) .
C2 C4 1.405(7) 3_765
C2 C3 1.414(7) .
C3 C4 1.404(7) .
C3 C5 1.517(7) .
C4 C2 1.405(7) 3_765
C4 Ag1 2.584(5) 1_565
