Cadmium phosphates Cd<sub>2</sub>(PO<sub>4</sub>)OH and Cd<sub>5</sub>(PO<sub>4</sub>)<sub>2</sub>(OH)<sub>4</sub> crystallizing in mineral structures.
Eder, Felix; Weil, Matthias; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 207–212; doi:10.1107/S2056989024000793

data_2312405
_publ_section_title
;
 Cadmium phosphates Cd<sub>2</sub>(PO<sub>4</sub>)OH and
 Cd<sub>5</sub>(PO<sub>4</sub>)<sub>2</sub>(OH)<sub>4</sub> 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_absolute_configuration ad
_chemical_formula_iupac          'Cd5 (P O4)2 (O H)4'
_chemical_formula_moiety         'Cd5 H4 O12 P2'
_chemical_formula_sum            'Cd5 H4 O12 P2'
_chemical_formula_weight         819.97
_chemical_name_systematic
;
Pentacadmium bis(orthophosphate) tetrakis(hydroxide)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8901(4)
_cell_length_b                   9.3455(6)
_cell_length_c                   18.7423(13)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.559
_cell_measurement_theta_min      3.927
_cell_volume                     1031.69(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10057
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.960
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    10.512
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.759
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1284 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0385
_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/[\s^2^(Fo^2^)+(0.0115P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                3588
_reflns_number_total             4493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2081.cif
_cod_data_source_block           Cd5PO42OH2
_cod_database_code               2312405
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.679
_shelx_hkl_checksum              78114
_shelx_res_checksum              92115