Crystal Structures of Incommensurately Modulated Ln(PO3)3 (Ln = Tb-Yb) and Commensurate Gd(PO3)3 and Lu(PO3)3
Henning A. Höppe; Stefan J. Sedlmaier; Inorganic Chemistry 46 (2007) 3467–3474; doi:10.1021/ic0616030

data_4307095
_publ_contact_author_address
;
 Albert-Ludwigs-Universit\"at Freiburg
 Institut f\"ur Anorganische und Analytische Chemie
 Albertstr. 21
 D-79104 Freiburg
 Germany
;
_publ_contact_author_email       henning.hoeppe@ac.uni-freiburg.de
_publ_contact_author_fax         +49-(0)761-203-6012
_publ_contact_author_name        'Dr. Henning A. H\"oppe'
_publ_contact_author_phone       +49-(0)761-203-6106
_publ_section_title
;
Crystal Structures of Incommensurately Modulated Ln(PO3)3 (Ln = Tb-Yb) and
Commensurate Gd(PO3)3 and Lu(PO3)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3467
_journal_page_last               3474
_journal_paper_doi               10.1021/ic0616030
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Dy O9 P3'
_chemical_formula_weight         399.4
_chemical_name_common            'dysprosium metaphosphat'
_chemical_name_systematic        ' ?'
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_space_group_ssg_name            Cc(0\b0)0
_symmetry_cell_setting           monoclinic
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_audit_creation_method           'Jana2000 Version : 25/06/2004'
_cell_angle_alpha                90
_cell_angle_beta                 127.624(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.174(3)
_cell_length_b                   6.7095(14)
_cell_length_c                   10.095(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.65
_cell_modulation_dimension       1
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_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_details
; 
240 frames, detector distance = 97 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22845
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.65
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.4881(17)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_refine_diff_density_max         0.64
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_coef       0.0081(5)
_refine_ls_extinction_method     JANA2000
_refine_ls_goodness_of_fit_gt    1.54
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_parameters     196
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.0247
_refine_ls_shift/su_mean         0.0053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                1868
_reflns_number_total             6492
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic0616030-file001.cif
_cod_data_source_block           dyp3o9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        760.3(4)
_cod_original_formula_sum        'Dy1 O9 P3'
_cod_database_code               4307095