#------------------------------------------------------------------------------
#$Date: 2024-03-05 22:27:09 +0200 (Tue, 05 Mar 2024) $
#$Revision: 290315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/24/2312404.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_2312404
loop_
_publ_author_name
'Eder, Felix'
'Weil, Matthias'
_publ_section_title
;
 Cadmium phosphates Cd₂(PO₄)OH and
 Cd₅(PO₄)₂(OH)₄ crystallizing
 in mineral structures.
;
_journal_coeditor_code           TX2081
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              207
_journal_page_last               212
_journal_paper_doi               10.1107/S2056989024000793
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Cd2 (P O4) O H'
_chemical_formula_moiety         'Cd2 H O5 P'
_chemical_formula_sum            'Cd2 H O5 P'
_chemical_formula_weight         336.78
_chemical_name_systematic
;
Dicadmium orthophosphate hydroxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 107.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4307(13)
_cell_length_b                   6.6910(6)
_cell_length_c                   10.7087(10)
_cell_measurement_reflns_used    1272
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.790
_cell_measurement_theta_min      3.437
_cell_volume                     849.43(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX-3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.059
_diffrn_reflns_theta_min         3.437
_exptl_absorpt_coefficient_mu    10.297
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.267
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.914
_refine_diff_density_min         -3.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0465
_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)+(0.0267P)²+36.2119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1026
_reflns_number_total             1477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tx2081.cif
_cod_data_source_block           CdPO4OH
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2312404
_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.
;
_shelx_estimated_absorpt_t_min   0.426
_shelx_estimated_absorpt_t_max   0.627
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.20094(5) -0.00573(10) 0.19098(6) 0.01905(15) Uani d 1 . .
Cd Cd2 0.10811(8) 0.15931(10) 0.44546(7) 0.0293(2) Uani d 1 . .
P P1 0.07732(19) 0.6694(3) 0.3759(2) 0.0151(4) Uani d 1 . .
O O1A 0.123(2) 0.856(3) 0.469(2) 0.028(3) Uani d 0.349(18) . .
O O1B 0.0590(13) 0.8402(17) 0.4621(11) 0.028(3) Uani d 0.651(18) . .
O O2A 0.970(8) 0.592(15) 0.297(10) 0.040(7) Uani d 0.349(18) . .
O O2B 0.958(4) 0.640(7) 0.287(5) 0.040(7) Uani d 0.651(18) . .
O O3 0.1538(6) 0.7093(10) 0.2916(7) 0.0299(16) Uani d 1 . .
O O4 0.1231(6) 0.4933(10) 0.4698(6) 0.0261(14) Uani d 1 . .
O OH 0.2574(6) 0.1685(10) 0.3799(6) 0.0265(14) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
O3 Cd1 OH 7 . 102.4(3) ?
O3 Cd1 O2A 7 4_545 158(3) ?
OH Cd1 O2A . 4_545 81.1(17) ?
O3 Cd1 O4 7 8_554 100.9(3) ?
OH Cd1 O4 . 8_554 146.6(2) ?
O2A Cd1 O4 4_545 8_554 86(3) ?
O3 Cd1 O2B 7 4_545 163.9(15) ?
OH Cd1 O2B . 4_545 74.4(8) ?
O2A Cd1 O2B 4_545 4_545 9(2) ?
O4 Cd1 O2B 8_554 4_545 89.0(13) ?
O3 Cd1 O3 7 1_545 76.9(2) ?
OH Cd1 O3 . 1_545 93.5(3) ?
O2A Cd1 O3 4_545 1_545 81(3) ?
O4 Cd1 O3 8_554 1_545 114.9(3) ?
O2B Cd1 O3 4_545 1_545 87.5(14) ?
O3 Cd1 OH 7 7 110.1(2) ?
OH Cd1 OH . 7 76.5(2) ?
O2A Cd1 OH 4_545 7 92(3) ?
O4 Cd1 OH 8_554 7 73.2(2) ?
O2B Cd1 OH 4_545 7 84.8(13) ?
O3 Cd1 OH 1_545 7 168.8(2) ?
O3 Cd1 Cd2 7 8_554 123.70(17) ?
OH Cd1 Cd2 . 8_554 106.25(17) ?
O2A Cd1 Cd2 4_545 8_554 75(3) ?
O4 Cd1 Cd2 8_554 8_554 40.40(16) ?
O2B Cd1 Cd2 4_545 8_554 71.9(16) ?
O3 Cd1 Cd2 1_545 8_554 145.72(17) ?
OH Cd1 Cd2 7 8_554 37.43(15) ?
O3 Cd1 Cd2 7 . 125.92(19) ?
OH Cd1 Cd2 . . 38.11(19) ?
O2A Cd1 Cd2 4_545 . 47(2) ?
O4 Cd1 Cd2 8_554 . 132.32(18) ?
O2B Cd1 Cd2 4_545 . 43.4(12) ?
O3 Cd1 Cd2 1_545 . 73.04(18) ?
OH Cd1 Cd2 7 . 95.77(14) ?
Cd2 Cd1 Cd2 8_554 . 105.90(2) ?
O1A Cd2 OH 1_545 2_556 84.3(7) ?
O1A Cd2 OH 1_545 . 90.8(8) ?
OH Cd2 OH 2_556 . 76.1(3) ?
O1A Cd2 O1B 1_545 1_545 20.4(7) ?
OH Cd2 O1B 2_556 1_545 96.9(4) ?
OH Cd2 O1B . 1_545 109.4(4) ?
O1A Cd2 O4 1_545 . 165.7(7) ?
OH Cd2 O4 2_556 . 81.5(2) ?
OH Cd2 O4 . . 87.7(2) ?
O1B Cd2 O4 1_545 . 162.0(4) ?
O1A Cd2 O2B 1_545 4_545 93.8(13) ?
OH Cd2 O2B 2_556 4_545 150.0(12) ?
OH Cd2 O2B . 4_545 74.0(12) ?
O1B Cd2 O2B 1_545 4_545 90.9(11) ?
O4 Cd2 O2B . 4_545 99.5(12) ?
O1A Cd2 O2A 1_545 4_545 87(3) ?
OH Cd2 O2A 2_556 4_545 151(2) ?
OH Cd2 O2A . 4_545 77(2) ?
O1B Cd2 O2A 1_545 4_545 83(2) ?
O4 Cd2 O2A . 4_545 107(2) ?
O2B Cd2 O2A 4_545 4_545 8(3) ?
O1A Cd2 O1B 1_545 5_566 90.4(8) ?
OH Cd2 O1B 2_556 5_566 100.2(3) ?
OH Cd2 O1B . 5_566 175.9(3) ?
O1B Cd2 O1B 1_545 5_566 72.4(4) ?
O4 Cd2 O1B . 5_566 90.2(3) ?
O2B Cd2 O1B 4_545 5_566 109.8(12) ?
O2A Cd2 O1B 4_545 5_566 107(2) ?
O1A Cd2 Cd2 1_545 2_556 84.9(8) ?
OH Cd2 Cd2 2_556 2_556 38.84(19) ?
OH Cd2 Cd2 . 2_556 37.31(16) ?
O1B Cd2 Cd2 1_545 2_556 104.7(4) ?
O4 Cd2 Cd2 . 2_556 85.30(18) ?
O2B Cd2 Cd2 4_545 2_556 111.2(12) ?
O2A Cd2 Cd2 4_545 2_556 113(2) ?
O1B Cd2 Cd2 5_566 2_556 139.0(3) ?
O1A Cd2 Cd1 1_545 8 125.3(6) ?
OH Cd2 Cd1 2_556 8 45.93(19) ?
OH Cd2 Cd1 . 8 96.04(17) ?
O1B Cd2 Cd1 1_545 8 128.2(3) ?
O4 Cd2 Cd1 . 8 40.91(16) ?
O2B Cd2 Cd1 4_545 8 140.2(11) ?
O2A Cd2 Cd1 4_545 8 148(2) ?
O1B Cd2 Cd1 5_566 8 80.1(3) ?
Cd2 Cd2 Cd1 2_556 8 70.04(2) ?
O1A Cd2 Cd1 1_545 . 75.0(7) ?
OH Cd2 Cd1 2_556 . 110.3(2) ?
OH Cd2 Cd1 . . 39.81(17) ?
O1B Cd2 Cd1 1_545 . 85.5(3) ?
O4 Cd2 Cd1 . . 111.95(16) ?
O2B Cd2 Cd1 4_545 . 41.3(12) ?
O2A Cd2 Cd1 4_545 . 41(2) ?
O1B Cd2 Cd1 5_566 . 144.2(3) ?
Cd2 Cd2 Cd1 2_556 . 73.08(3) ?
Cd1 Cd2 Cd1 8 . 134.96(3) ?
O2A P1 O2B 1_455 1_455 14(4) ?
O2A P1 O3 1_455 . 110(4) ?
O2B P1 O3 1_455 . 108(2) ?
O2A P1 O1B 1_455 . 110(5) ?
O2B P1 O1B 1_455 . 101(2) ?
O3 P1 O1B . . 117.5(6) ?
O2A P1 O4 1_455 . 102(3) ?
O2B P1 O4 1_455 . 114.4(14) ?
O3 P1 O4 . . 110.3(4) ?
O1B P1 O4 . . 105.7(5) ?
O2A P1 O1A 1_455 . 138(4) ?
O2B P1 O1A 1_455 . 126(2) ?
O3 P1 O1A . . 93.8(10) ?
O1B P1 O1A . . 29.0(8) ?
O4 P1 O1A . . 101.5(9) ?
O1B O1A P1 . . 71(2) ?
O1B O1A Cd2 . 1_565 94(2) ?
P1 O1A Cd2 . 1_565 134.3(14) ?
O1A O1B P1 . . 80(2) ?
O1A O1B Cd2 . 1_565 66(2) ?
P1 O1B Cd2 . 1_565 124.8(7) ?
O1A O1B Cd2 . 5_566 152(2) ?
P1 O1B Cd2 . 5_566 121.4(8) ?
Cd2 O1B Cd2 1_565 5_566 107.6(4) ?
P1 O2A Cd1 1_655 4 142(7) ?
P1 O2A Cd2 1_655 4 123(5) ?
Cd1 O2A Cd2 4 4 92(3) ?
P1 O2B Cd1 1_655 4 135(2) ?
P1 O2B Cd2 1_655 4 128(3) ?
Cd1 O2B Cd2 4 4 95.3(19) ?
P1 O3 Cd1 . 7 118.7(4) ?
P1 O3 Cd1 . 1_565 134.6(4) ?
Cd1 O3 Cd1 7 1_565 103.1(2) ?
P1 O4 Cd2 . . 133.0(4) ?
P1 O4 Cd1 . 8 127.5(4) ?
Cd2 O4 Cd1 . 8 98.7(2) ?
Cd2 OH Cd2 2_556 . 103.8(3) ?
Cd2 OH Cd1 2_556 . 137.1(3) ?
Cd2 OH Cd1 . . 102.1(3) ?
Cd2 OH Cd1 2_556 7 96.6(3) ?
Cd2 OH Cd1 . 7 113.6(3) ?
Cd1 OH Cd1 . 7 103.5(2) ?
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 O3 7 2.224(7) y
Cd1 OH . 2.256(6) y
Cd1 O2A 4_545 2.26(10) ?
Cd1 O4 8_554 2.275(6) y
Cd1 O2B 4_545 2.28(5) y
Cd1 O3 1_545 2.350(6) y
Cd1 OH 7 2.484(7) y
Cd1 Cd2 8_554 3.4339(9) ?
Cd1 Cd2 . 3.4453(10) ?
Cd2 O1A 1_545 2.05(2) ?
Cd2 OH 2_556 2.101(6) y
Cd2 OH . 2.174(7) y
Cd2 O1B 1_545 2.242(12) y
Cd2 O4 . 2.251(7) y
Cd2 O2B 4_545 2.38(5) y
Cd2 O2A 4_545 2.52(9) ?
Cd2 O1B 5_566 2.556(14) y
Cd2 Cd2 2_556 3.3659(18) ?
P1 O2A 1_455 1.44(11) ?
P1 O2B 1_455 1.51(5) y
P1 O3 . 1.519(7) y
P1 O1B . 1.528(11) y
P1 O4 . 1.542(7) y
P1 O1A . 1.59(2) ?
O1A O1B . 0.78(2) ?
