#------------------------------------------------------------------------------
#$Date: 2020-06-06 08:28:19 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243420.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_2243420
loop_
_publ_author_name
'Cherif, Fatima-Zahra'
'Taibi, Mhamed'
'Boukhari, Ali'
'Aride, Jilali'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 Crystal structure of SrCo₄(OH)(PO₄)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
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_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       'φ and ω 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 et al., 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 x determined using 1625 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013).
;
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_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/[σ²(Fo²)+(0.0221P)²] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            wm5562sup1.cif
_cod_data_source_block           I
_cod_database_code               2243420
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Sr Sr1 0.02677(6) 0.72309(2) 0.67782(2) 0.00840(6) Uani d 1 . .
Co Co1 0.51704(8) 0.48429(3) 0.35972(3) 0.00572(8) Uani d 1 . .
Co Co2 0.53401(9) 0.58186(4) 0.54997(3) 0.00613(8) Uani d 1 . .
Co Co3 0.47299(8) 0.46200(3) 0.74367(3) 0.00580(8) Uani d 1 . .
Co Co4 0.28203(8) 0.32358(4) 0.51444(3) 0.00794(9) Uani d 1 . .
P P1 0.51747(15) 0.85171(6) 0.57349(5) 0.00425(12) Uani d 1 . .
P P2 0.01127(15) 0.45034(6) 0.65719(5) 0.00471(13) Uani d 1 . .
P P3 -0.00586(15) 0.30856(6) 0.33173(5) 0.00413(12) Uani d 1 . .
O O1 0.4003(4) 0.8648(2) 0.48533(15) 0.0092(4) Uani d 1 . .
O O2 0.8108(4) 0.8848(2) 0.57323(15) 0.0074(4) Uani d 1 . .
O O3 0.3638(4) 0.9243(2) 0.63798(15) 0.0074(4) Uani d 1 . .
O O4 0.4924(5) 0.73162(18) 0.60637(15) 0.0095(4) Uani d 1 . .
O O5 0.2427(4) 0.5287(2) 0.63664(15) 0.0078(4) Uani d 1 . .
O O6 -0.2433(4) 0.5173(2) 0.66027(15) 0.0075(4) Uani d 1 . .
O O7 0.0710(4) 0.40910(19) 0.74879(15) 0.0068(4) Uani d 1 . .
O O8 -0.0011(5) 0.3572(2) 0.59242(14) 0.0108(4) Uani d 1 . .
O O9 0.1926(4) 0.40027(19) 0.30856(15) 0.0073(4) Uani d 1 . .
O O10 0.0074(4) 0.29074(18) 0.43053(14) 0.0080(4) Uani d 1 . .
O O11 -0.2813(4) 0.34923(19) 0.30965(15) 0.0075(4) Uani d 1 . .
O O12 0.0671(4) 0.20305(19) 0.28586(16) 0.0097(4) Uani d 1 . .
O O13 0.5519(4) 0.43152(18) 0.48508(15) 0.0073(4) Uani d 1 . .
H H13 0.691669 0.405651 0.500919 0.011 Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
O7 Sr1 O11 3_556 2_465 80.73(7) ?
O7 Sr1 O4 3_556 . 109.46(7) ?
O11 Sr1 O4 2_465 . 142.85(7) ?
O7 Sr1 O5 3_556 . 162.67(7) ?
O11 Sr1 O5 2_465 . 95.77(7) ?
O4 Sr1 O5 . . 63.66(7) ?
O7 Sr1 O2 3_556 1_455 64.92(7) ?
O11 Sr1 O2 2_465 1_455 121.22(7) ?
O4 Sr1 O2 . 1_455 94.66(7) ?
O5 Sr1 O2 . 1_455 129.56(7) ?
O7 Sr1 O12 3_556 2_565 66.42(7) ?
O11 Sr1 O12 2_465 2_565 89.04(7) ?
O4 Sr1 O12 . 2_565 65.03(7) ?
O5 Sr1 O12 . 2_565 96.69(7) ?
O2 Sr1 O12 1_455 2_565 115.29(7) ?
O7 Sr1 O1 3_556 4_466 133.13(7) ?
O11 Sr1 O1 2_465 4_466 119.13(7) ?
O4 Sr1 O1 . 4_466 80.64(7) ?
O5 Sr1 O1 . 4_466 63.27(7) ?
O2 Sr1 O1 1_455 4_466 68.76(7) ?
O12 Sr1 O1 2_565 4_466 145.52(7) ?
O7 Sr1 O6 3_556 . 134.98(7) ?
O11 Sr1 O6 2_465 . 63.04(7) ?
O4 Sr1 O6 . . 115.55(7) ?
O5 Sr1 O6 . . 54.21(6) ?
O2 Sr1 O6 1_455 . 111.05(7) ?
O12 Sr1 O6 2_565 . 133.49(7) ?
O1 Sr1 O6 4_466 . 58.64(7) ?
O7 Sr1 O9 3_556 2_565 102.99(7) ?
O11 Sr1 O9 2_465 2_565 60.11(7) ?
O4 Sr1 O9 . 2_565 82.74(7) ?
O5 Sr1 O9 . 2_565 61.25(7) ?
O2 Sr1 O9 1_455 2_565 166.11(7) ?
O12 Sr1 O9 2_565 2_565 51.30(6) ?
O1 Sr1 O9 4_466 2_565 123.85(7) ?
O6 Sr1 O9 . 2_565 82.19(6) ?
O7 Sr1 O4 3_556 1_455 87.68(6) ?
O11 Sr1 O4 2_465 1_455 82.23(7) ?
O4 Sr1 O4 . 1_455 132.33(9) ?
O5 Sr1 O4 . 1_455 108.78(7) ?
O2 Sr1 O4 1_455 1_455 51.92(6) ?
O12 Sr1 O4 2_565 1_455 153.73(7) ?
O1 Sr1 O4 4_466 1_455 57.40(6) ?
O6 Sr1 O4 . 1_455 62.94(6) ?
O9 Sr1 O4 2_565 1_455 137.82(6) ?
O7 Sr1 O3 3_556 . 60.53(7) ?
O11 Sr1 O3 2_465 . 135.45(7) ?
O4 Sr1 O3 . . 50.80(6) ?
O5 Sr1 O3 . . 114.45(6) ?
O2 Sr1 O3 1_455 . 62.97(6) ?
O12 Sr1 O3 2_565 . 56.98(7) ?
O1 Sr1 O3 4_466 . 103.90(6) ?
O6 Sr1 O3 . . 161.48(6) ?
O9 Sr1 O3 2_565 . 105.74(6) ?
O4 Sr1 O3 1_455 . 114.80(6) ?
O13 Co1 O11 . 1_655 94.38(9) ?
O13 Co1 O3 . 4_566 94.12(9) ?
O11 Co1 O3 1_655 4_566 89.80(9) ?
O13 Co1 O9 . . 106.41(9) ?
O11 Co1 O9 1_655 . 82.65(9) ?
O3 Co1 O9 4_566 . 158.54(9) ?
O13 Co1 O2 . 4_466 78.70(9) ?
O11 Co1 O2 1_655 4_466 173.06(9) ?
O3 Co1 O2 4_566 4_466 91.29(9) ?
O9 Co1 O2 . 4_466 98.63(9) ?
O13 Co1 O7 . 2_564 160.47(9) ?
O11 Co1 O7 1_655 2_564 104.92(9) ?
O3 Co1 O7 4_566 2_564 83.16(8) ?
O9 Co1 O7 . 2_564 79.48(8) ?
O2 Co1 O7 4_466 2_564 82.02(9) ?
O4 Co2 O1 . 4_566 86.30(10) ?
O4 Co2 O13 . . 175.22(10) ?
O1 Co2 O13 4_566 . 95.72(9) ?
O4 Co2 O5 . . 85.04(9) ?
O1 Co2 O5 4_566 . 155.36(9) ?
O13 Co2 O5 . . 94.75(9) ?
O4 Co2 O6 . 1_655 91.44(10) ?
O1 Co2 O6 4_566 1_655 81.43(9) ?
O13 Co2 O6 . 1_655 93.14(9) ?
O5 Co2 O6 . 1_655 75.77(9) ?
O4 Co2 O2 . 4_466 99.31(9) ?
O1 Co2 O2 4_566 4_466 99.98(9) ?
O13 Co2 O2 . 4_466 76.10(9) ?
O5 Co2 O2 . 4_466 104.17(9) ?
O6 Co2 O2 1_655 4_466 169.22(9) ?
O6 Co3 O3 1_655 3_646 110.65(9) ?
O6 Co3 O12 1_655 4_556 90.20(10) ?
O3 Co3 O12 3_646 4_556 84.17(10) ?
O6 Co3 O9 1_655 2_565 109.48(9) ?
O3 Co3 O9 3_646 2_565 84.42(9) ?
O12 Co3 O9 4_556 2_565 159.76(10) ?
O6 Co3 O7 1_655 . 142.20(9) ?
O3 Co3 O7 3_646 . 106.54(9) ?
O12 Co3 O7 4_556 . 87.01(9) ?
O9 Co3 O7 2_565 . 80.30(9) ?
O6 Co3 O5 1_655 . 77.04(9) ?
O3 Co3 O5 3_646 . 166.41(9) ?
O12 Co3 O5 4_556 . 107.46(10) ?
O9 Co3 O5 2_565 . 82.38(9) ?
O7 Co3 O5 . . 68.00(8) ?
O8 Co4 O13 . . 122.63(10) ?
O8 Co4 O10 . . 86.00(10) ?
O13 Co4 O10 . . 118.80(9) ?
O8 Co4 O10 . 4_556 107.64(10) ?
O13 Co4 O10 . 4_556 98.76(9) ?
O10 Co4 O10 . 4_556 124.43(5) ?
O1 P1 O4 . . 111.72(14) ?
O1 P1 O3 . . 109.66(13) ?
O4 P1 O3 . . 105.51(13) ?
O1 P1 O2 . . 110.70(14) ?
O4 P1 O2 . . 108.80(14) ?
O3 P1 O2 . . 110.33(13) ?
O8 P2 O6 . . 112.00(14) ?
O8 P2 O5 . . 110.08(14) ?
O6 P2 O5 . . 109.67(13) ?
O8 P2 O7 . . 113.16(14) ?
O6 P2 O7 . . 107.85(13) ?
O5 P2 O7 . . 103.72(12) ?
O12 P3 O11 . . 112.92(13) ?
O12 P3 O9 . . 109.08(14) ?
O11 P3 O9 . . 108.90(13) ?
O12 P3 O10 . . 110.29(14) ?
O11 P3 O10 . . 107.90(13) ?
O9 P3 O10 . . 107.61(13) ?
Co4 O13 H13 . . 107.1 ?
Co1 O13 H13 . . 118.6 ?
Co2 O13 H13 . . 102.7 ?
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
Sr1 O7 3_556 2.570(2) ?
Sr1 O11 2_465 2.575(2) ?
Sr1 O4 . 2.639(2) ?
Sr1 O5 . 2.669(2) ?
Sr1 O2 1_455 2.779(2) ?
Sr1 O12 2_565 2.829(2) ?
Sr1 O1 4_466 2.848(2) ?
Sr1 O6 . 2.853(2) ?
Sr1 O9 2_565 2.915(2) ?
Sr1 O4 1_455 2.961(2) ?
Sr1 O3 . 3.041(2) ?
Co1 O13 . 2.077(2) ?
Co1 O11 1_655 2.082(2) ?
Co1 O3 4_566 2.091(2) ?
Co1 O9 . 2.106(2) ?
Co1 O2 4_466 2.171(2) ?
Co1 O7 2_564 2.212(2) ?
Co2 O4 . 2.022(2) ?
Co2 O1 4_566 2.060(2) ?
Co2 O13 . 2.081(2) ?
Co2 O5 . 2.120(2) ?
Co2 O6 1_655 2.216(2) ?
Co2 O2 4_466 2.284(2) ?
Co3 O6 1_655 2.067(2) ?
Co3 O3 3_646 2.089(2) ?
Co3 O12 4_556 2.098(2) ?
Co3 O9 2_565 2.125(2) ?
Co3 O7 . 2.158(2) ?
Co3 O5 . 2.206(2) ?
Co4 O8 . 1.942(2) ?
Co4 O13 . 1.954(2) ?
Co4 O10 . 1.969(2) ?
Co4 O10 4_556 1.995(2) ?
P1 O1 . 1.518(2) ?
P1 O4 . 1.542(2) ?
P1 O3 . 1.553(2) ?
P1 O2 . 1.555(2) ?
P2 O8 . 1.517(2) ?
P2 O6 . 1.534(2) ?
P2 O5 . 1.550(2) ?
P2 O7 . 1.553(2) ?
P3 O12 . 1.508(2) ?
P3 O11 . 1.534(2) ?
P3 O9 . 1.545(2) ?
P3 O10 . 1.569(2) ?
O13 H13 . 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O13 H13 O8 1_655 0.82 2.21 2.982(3) 156.9 yes
O13 H13 O10 1_655 0.82 2.40 3.010(3) 132.0 yes

_cod_database_fobs_code 2243420
