Crystal structure of SrCo~4~(OH)(PO~4~)~3~, a new hydroxyphosphate
Cherif, Fatima-Zahra; Taibi, Mhamed; Boukhari, Ali; Aride, Jilali; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 76 (2020) 1022–1026; doi:10.1107/S2056989020007331

data_2243420
_publ_section_title
;
 Crystal structure of SrCo~4~(OH)(PO~4~)~3~, a new hydroxyphosphate
;
_journal_coeditor_code           WM5562
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1022
_journal_page_last               1026
_journal_paper_doi               10.1107/S2056989020007331
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Sr Co4 (O H) (P O4)3'
_chemical_formula_moiety         'Co4 H O13 P3 Sr'
_chemical_formula_structural     'Co4 Sr (P O4)3 O H'
_chemical_formula_sum            'Co4 H O13 P3 Sr'
_chemical_formula_weight         625.26
_chemical_name_systematic
;
Strontium tetracobalt tris(orthophosphate) 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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.12450(10)
_cell_length_b                   12.0491(2)
_cell_length_c                   15.7118(3)
_cell_measurement_reflns_used    4243
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.963
_cell_measurement_theta_min      2.593
_cell_volume                     970.13(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (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                 'APEX II CCD area-detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34471
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.963
_diffrn_reflns_theta_min         2.593
_exptl_absorpt_coefficient_mu    12.738
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.3910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.281
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.679
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1625 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                4038
_reflns_number_total             4243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5562sup1.cif
_cod_data_source_block           I
_cod_database_code               2243420
_shelx_hkl_checksum              63631
_shelx_res_checksum              75004
_cod_database_fobs_code 2243420