Manifestation of strong magnetic and giant Raman anisotropy in single crystals of Cu for H substituted strontium hydroxyapatite
Kazin, Pavel E.; Zykin, Mikhail A.; Jesche, Anton; Seidler, Maximilian L.; Tafeenko, Victor A.; Eliseev, Andrey A.; Trusov, Lev A.; Jansen, Martin; CrystEngComm 21 (2019) 4976–; doi:10.1039/C9CE00923J

data_7233207
_publ_section_title
;
 Manifestation of strong magnetic and giant Raman anisotropy in single
 crystals of Cu for H substituted strontium hydroxyapatite
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4976
_journal_paper_doi               10.1039/C9CE00923J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_structural     Sr10(PO4)6(Cu0.476O0.83H(0.18-delta))2
_chemical_formula_sum            'Cu0.476 O12.83 P3 Sr5'
_chemical_formula_weight         766.6
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_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'
_audit_update_record
;
2019-05-30 deposited with the CCDC.    2019-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7993(4)
_cell_length_b                   9.7993(4)
_cell_length_c                   7.2938(3)
_cell_measurement_reflns_used    13445
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      3.68
_cell_volume                     606.56(4)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8162
_diffrn_reflns_theta_full        32.88
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    23.118
_exptl_absorpt_correction_T_max  0.0833
_exptl_absorpt_correction_T_min  0.0512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    4.1972
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             703
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.97
_refine_ls_extinction_coef       1590(70)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_number_constraints    0
_refine_ls_number_parameters     44
_refine_ls_number_reflns         789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.0439
_refine_ls_shift/su_mean         0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0254
_refine_ls_wR_factor_ref         0.0278
_reflns_number_gt                523
_reflns_number_total             789
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9ce00923j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7233207.cif.
;
_cod_original_cell_volume        606.56(6)
_cod_database_code               7233207