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_2312404
_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_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       '\w- and \f-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 <i>et al.</i>, 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/[\s^2^(Fo^2^)+(0.0267P)^2^+36.2119P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.426
_shelx_estimated_absorpt_t_max   0.627
_shelx_hkl_checksum              30403
_shelx_res_checksum              82950