Crystal structure of caesium scandium bis(monohydrogenmonophosphate), CsSc(HPO4)2
Prashanth W. Menezes; Stefan Hoffmann; Yurii Prots; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 321–; doi:

data_8102992
_publ_section_title
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 Crystal structure of caesium scandium bis(monohydrogenmonophosphate),
 CsSc(HPO4)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              321
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'Cs1 O1 P1 Sc1'
_chemical_formula_sum            'Cs H2 O8 P2 Sc'
_chemical_formula_weight         369.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.7278(44)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3639(4)
_cell_length_b                   9.1604(6)
_cell_length_c                   14.7052(10)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.666
_cell_measurement_theta_min      2.2232
_cell_volume                     721.02(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND VERSION 3.1 E (2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
        scan:
        Number of images: 400
                   Slice: 0.0000 - 240.0000
             Image width: 0.6000
                Exp time: 90.0000
           Rotation axis: Phi
                   Omega: 0.0000
                     Chi: 0.0000
                     Phi: 0.0000
                     XTD: 41.8100
                  2theta: -20.0000
        scan:
        Number of images: 100
                   Slice: -35.0000 - 25.0000
             Image width: 0.6000
                Exp time: 90.0000
           Rotation axis: Omega
                   Omega: 0.0000
                     Chi: -90.0000
                     Phi: 75.0000
                     XTD: 41.8100
                  2theta: -20.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       '\f, \w'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6185
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.62
_diffrn_source_current           32
_diffrn_source_power             1.6
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.224
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.221
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+3.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                1773
_reflns_number_total             1926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409956.cff
_cod_data_source_block           768_CsSc(HPO4)2
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        721.01(1)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'H2 Cs O8 P2 Sc'
_cod_database_code               8102992