#------------------------------------------------------------------------------
#$Date: 2015-10-06 15:41:36 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/40/4344083.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_4344083
loop_
_publ_author_name
'Wu, Dai'
'Bai, Xiaojing'
'Tian, Hong-Rui'
'Yang, Weiting'
'Li, Zewen'
'Huang, Qing'
'Du, Shiyu'
'Sun, Zhong-Ming'
_publ_section_title
;
 Uranyl Carboxyphosphonates Derived from Hydrothermal in Situ Ligand
 Reaction: Syntheses, Structures, and Computational Investigations.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8617
_journal_page_last               8624
_journal_paper_doi               10.1021/acs.inorgchem.5b01266
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C8 H8 O10 P2'
_chemical_formula_weight         326.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 124.476(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.743(7)
_cell_length_b                   7.692(3)
_cell_length_c                   16.960(9)
_cell_measurement_temperature    296(2)
_cell_volume                     2230.8(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6039
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.382
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0404
_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)+(0.0640P)²+0.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1517
_reflns_number_total             2161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01266_si_002.cif
_cod_data_source_block           DPTP
_cod_depositor_comments
'Adding full bibliography for 4344081--4344083.cif.'
_cod_original_cell_volume        2230.7(16)
_cod_database_code               4344083
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.07140(3) 0.16599(8) 0.47616(4) 0.0346(2) Uani 1 1 d . .
O1 O 0.09124(9) -0.0237(2) 0.51212(12) 0.0508(5) Uani 1 1 d . .
H1 H 0.0543 -0.0669 0.5103 0.076 Uiso 1 1 calc R U
O2 O 0.14071(9) 0.2826(2) 0.52765(11) 0.0475(5) Uani 1 1 d . .
O3 O 0.00382(9) 0.2254(2) 0.48154(12) 0.0478(5) Uani 1 1 d . .
H3 H 0.0030 0.3319 0.4828 0.072 Uiso 1 1 calc R U
O4 O 0.20671(9) 0.2497(3) 0.36116(13) 0.0597(5) Uani 1 1 d . .
H4 H 0.2537 0.2287 0.3956 0.090 Uiso 1 1 calc R U
O5 O 0.19923(9) 0.0325(3) 0.44099(14) 0.0613(5) Uani 1 1 d . .
C1 C 0.03395(11) 0.1635(3) 0.35008(14) 0.0291(4) Uani 1 1 d . .
C2 C -0.04686(11) 0.1683(3) 0.28274(15) 0.0362(5) Uani 1 1 d . .
H2 H -0.0792 0.1760 0.3043 0.043 Uiso 1 1 calc R U
C3 C 0.08100(11) 0.1619(3) 0.31524(14) 0.0309(5) Uani 1 1 d . .
C4 C 0.16885(12) 0.1403(3) 0.38069(14) 0.0352(5) 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'
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'
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
O2 P1 O3 113.57(10) .
O2 P1 O1 112.63(10) .
O3 P1 O1 107.93(10) .
O2 P1 C1 108.95(10) .
O3 P1 C1 106.17(9) .
O1 P1 C1 107.21(10) .
C2 C1 C3 117.18(19) .
C2 C1 P1 118.59(16) .
C3 C1 P1 124.21(15) .
C3 C2 C1 122.71(19) 2
C2 C3 C1 119.98(18) 2
C2 C3 C4 117.89(18) 2
C1 C3 C4 122.00(18) .
O5 C4 O4 124.3(2) .
O5 C4 C3 122.8(2) .
O4 C4 C3 112.85(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.4875(16) .
P1 O3 1.5255(16) .
P1 O1 1.5444(18) .
P1 C1 1.815(2) .
O4 C4 1.315(3) .
O5 C4 1.184(3) .
C1 C2 1.396(3) .
C1 C3 1.398(3) .
C2 C3 1.390(3) 2
C3 C2 1.390(3) 2
C3 C4 1.513(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.602 0.016 0.139 1225 461 ' '
