Crystal structure reinvestigation and spectroscopic analysis of tricadmium orthophosphate
Cherif, Fatima-Zahra; Taibi, Mhamed; Boukhari, Ali; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1155–1160; doi:10.1107/S2056989023009775

data_2022943
_publ_section_title
;
 Crystal structure reinvestigation and spectroscopic analysis of
 tricadmium orthophosphate
;
_journal_coeditor_code           OO2001
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1155
_journal_page_last               1160
_journal_paper_doi               10.1107/S2056989023009775
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'Cd3 (P O4)2'
_chemical_formula_moiety         'Cd3 O8 P2'
_chemical_formula_structural     'Cd3 (P O4)2'
_chemical_formula_sum            'Cd3 O8 P2'
_chemical_formula_weight         527.14
_chemical_name_common
;
Tricadmium orthophosphate
;
_chemical_name_systematic
;
Tricadmium bis(orthophosphate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.644(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.1895(7)
_cell_length_b                   10.3507(8)
_cell_length_c                   21.6887(16)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.318
_cell_measurement_theta_min      2.186
_cell_volume                     2033.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'APEXII CCD area-detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            129694
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    9.806
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5436
_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    5.165
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         9851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+4.3579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                8280
_reflns_number_total             9851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oo2001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022943.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022943
_cod_database_fobs_code          2022943
_shelx_hkl_checksum              11174
_shelx_res_checksum              75679