#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/30/2213048.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_2213048
loop_
_publ_author_name
'Wang, Li'
'Song, Tian-You'
'Xu, Jia-Ning'
'Shi, Su-Hua'
_publ_section_title
;
 CdHPO₃ with a channel structure
;
_journal_coeditor_code           WM2081
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i105
_journal_page_last               i107
_journal_paper_doi               10.1107/S1600536807010483
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cd H P O3'
_chemical_formula_structural     'Cd (H P O3)'
_chemical_formula_sum            'Cd H O3 P'
_chemical_formula_weight         192.39
_chemical_name_common            'Cadmium phosphite'
_chemical_name_systematic
;
Cadmium phosphate(III)
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   13.509(2)
_cell_length_b                   13.509(2)
_cell_length_c                   8.379(2)
_cell_measurement_reflns_used    2109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.01
_cell_volume                     1324.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'SHELXTL (Bruker, 2003) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2018
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.731
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.924
_refine_diff_density_min         -3.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.055P)²+5.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                660
_reflns_number_total             679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2081.cif
_cod_data_source_block           I
_cod_original_cell_volume        1324.3(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2213048
_cod_database_fobs_code          2213048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_occupancy
Cd Cd1 0.44451(2) 0.06208(2) 0.23950(3) 0.00916(16) Uani d 1
P P1 0.68801(8) 0.16748(8) 0.04639(11) 0.0072(2) Uani d 1
O O1 0.6343(2) 0.1537(2) 0.2114(3) 0.0114(5) Uani d 1
O O3 0.6532(2) 0.0525(2) -0.0300(3) 0.0131(6) Uani d 1
O O2 0.8174(2) 0.2440(2) 0.0533(3) 0.0135(6) Uani d 1
H H1 0.646(5) 0.224(5) -0.043(6) 0.016 Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.00783(19) 0.00993(19) 0.0091(2) 0.00400(12) -0.00008(8) 0.00032(8)
P1 0.0065(4) 0.0077(4) 0.0078(4) 0.0039(3) -0.0001(3) -0.0001(3)
O1 0.0094(12) 0.0139(13) 0.0111(12) 0.0059(11) 0.0005(9) -0.0013(10)
O3 0.0154(13) 0.0108(13) 0.0128(13) 0.0064(11) -0.0026(11) -0.0023(10)
O2 0.0076(13) 0.0126(13) 0.0164(13) 0.0022(10) 0.0018(10) -0.0040(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O3 . 10_655 114.21(10) ?
O1 Cd1 O2 . 5_545 98.53(10) ?
O3 Cd1 O2 10_655 5_545 91.52(10) ?
O1 Cd1 O3 . 15_445 159.24(10) ?
O3 Cd1 O3 10_655 15_445 85.76(3) ?
O2 Cd1 O3 5_545 15_445 74.24(10) ?
O1 Cd1 O1 . 17 83.21(13) ?
O3 Cd1 O1 10_655 17 159.60(10) ?
O2 Cd1 O1 5_545 17 96.41(9) ?
O3 Cd1 O1 15_445 17 78.41(10) ?
O1 Cd1 O2 . 3_665 91.92(10) ?
O3 Cd1 O2 10_655 3_665 74.57(10) ?
O2 Cd1 O2 5_545 3_665 165.19(10) ?
O3 Cd1 O2 15_445 3_665 99.24(10) ?
O1 Cd1 O2 17 3_665 95.21(10) ?
O3 P1 O2 . . 111.91(16) y
O3 P1 O1 . . 111.73(16) y
O2 P1 O1 . . 111.22(17) y
O3 P1 H1 . . 109(2) y
O2 P1 H1 . . 107(2) y
O1 P1 H1 . . 105(2) y
P1 O1 Cd1 . . 120.41(16) ?
P1 O1 Cd1 . 18_545 118.53(15) ?
Cd1 O1 Cd1 . 18_545 109.52(11) ?
P1 O3 Cd1 . 10_655 142.90(17) ?
P1 O3 Cd1 . 14 114.33(15) ?
Cd1 O3 Cd1 10_655 14 102.68(11) ?
P1 O2 Cd1 . 9_654 126.47(16) ?
P1 O2 Cd1 . 2_655 131.89(16) ?
Cd1 O2 Cd1 9_654 2_655 100.37(10) ?
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
Cd1 O1 . 2.233(3) y
Cd1 O3 10_655 2.275(3) y
Cd1 O2 5_545 2.322(3) y
Cd1 O3 15_445 2.325(3) y
Cd1 O1 17 2.333(3) y
Cd1 O2 3_665 2.353(3) y
P1 O3 . 1.521(3) y
P1 O2 . 1.523(3) y
P1 O1 . 1.529(3) y
P1 H1 . 1.38(5) y
O1 Cd1 18_545 2.333(3) ?
O3 Cd1 10_655 2.275(3) ?
O3 Cd1 14 2.324(3) ?
O2 Cd1 9_654 2.322(3) ?
O2 Cd1 2_655 2.354(3) ?
