#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:00:08 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345404
loop_
_publ_author_name
'Kazin, Pavel E.'
'Zykin, Mikhail A.'
'Schnelle, Walter'
'Zubavichus, Yan V.'
'Babeshkin, Konstantin A.'
'Tafeenko, Victor A.'
'Felser, Claudia'
'Jansen, Martin'
_publ_section_title
;
 Cobalt-Based Single-Ion Magnets on an Apatite Lattice: Toward Patterned
 Arrays for Magnetic Memories.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1232
_journal_page_last               1240
_journal_paper_doi               10.1021/acs.inorgchem.6b02348
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '0.030(Co6), 3(O4 P), 0.23(O4), 5(Sr)'
_chemical_formula_structural     Sr10(PO4)6(Co0.18O0.92H(0.48-delta))2
_chemical_formula_sum            'Co0.18 O12.92 P3 Sr5'
_chemical_formula_weight         748.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7563(3)
_cell_length_b                   9.7563(3)
_cell_length_c                   7.3053(2)
_cell_measurement_reflns_used    12453
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.6
_cell_measurement_theta_min      5.23
_cell_volume                     602.20(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA (Stoe & Cie, 2012)'
_computing_data_reduction        'STOE X-RED32 (Stoe & Cie, 2012)'
_computing_structure_refinement  Jana2006
_computing_structure_solution    Jana2006
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 Pilatus100K
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.0056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2935
_diffrn_reflns_theta_full        72.56
_diffrn_reflns_theta_max         72.56
_diffrn_reflns_theta_min         5.23
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    34.351
_exptl_absorpt_correction_T_max  0.1332
_exptl_absorpt_correction_T_min  0.0451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.1295
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             685.9
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.57
_refine_ls_extinction_coef       0.110(11)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.77
_refine_ls_goodness_of_fit_ref   2.76
_refine_ls_number_constraints    0
_refine_ls_number_parameters     47
_refine_ls_number_reflns         429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0302
_refine_ls_shift/su_mean         0.0120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                416
_reflns_number_total             429
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ic6b02348_si_002.cif
_cod_data_source_block           I
_cod_database_code               4345404
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 x,y,-z+1/2
11 -y,x-y,-z+1/2
12 -x+y,-x,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Sr1 Sr 0.666667 0.333333 -0.00013(10) Uani 0.0115(5) 4 1 d
Sr2 Sr 0.01446(8) 0.25933(8) 0.25 Uani 0.0153(5) 6 1 d
P1 P 0.39847(19) 0.36700(18) 0.25 Uani 0.0082(7) 6 1 d
O1 O 0.3317(5) 0.4804(5) 0.25 Uani 0.0104(19) 6 1 d
O2 O 0.5809(6) 0.4608(6) 0.25 Uani 0.020(2) 6 1 d
O3 O 0.3448(5) 0.2610(4) 0.0791(6) Uani 0.0229(16) 12 1 d
O4 O 0 0 0.199(3) Uani 0.041(11) 4 0.46(4) d
Co Co 0.047(4) 0.038(6) 0.019(7) Uiso 0.021(17) 12 0.030(5) d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.2955 0.4335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sr -0.3528 1.8200 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
O1 P1 O2 . 110.5(3)
O1 P1 O3 . 111.1(2)
O1 P1 O3 10_555 111.1(2)
O2 P1 O3 . 107.7(2)
O2 P1 O3 10_555 107.7(2)
O3 P1 O3 10_555 108.7(2)
O4 Co O4 7_555 147(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O1 4_664 2.570(4)
Sr1 O1 5_554 2.570(3)
Sr1 O1 6_654 2.570(6)
Sr1 O2 . 2.575(5)
Sr1 O2 2_655 2.575(5)
Sr1 O2 3_665 2.575(5)
Sr1 O3 . 2.912(5)
Sr1 O3 2_655 2.912(7)
Sr1 O3 3_665 2.912(4)
Sr2 O1 . 2.749(4)
Sr2 O2 3_565 2.490(9)
Sr2 O3 2_555 2.666(4)
Sr2 O3 6_555 2.524(4)
Sr2 O3 9_555 2.524(4)
Sr2 O3 11_555 2.666(4)
Sr2 O4 . 2.491(4)
Sr2 O4 10_555 2.491(4)
P1 O1 . 1.540(7)
P1 O2 . 1.541(6)
P1 O3 . 1.536(4)
P1 O3 10_555 1.536(4)
O3 Co . 2.65(3)
O3 Co 8_555 2.92(4)
O3 Co 9_555 2.96(5)
O4 Co . 1.38(5)
O4 Co 7_555 1.65(5)
