Synthesis, structure, and polymorphism of A3LnSi2O7 (A=Na, K; Ln=Sm, Ho, Yb)
Latshaw, Allison M.; Yeon, Jeongho; Smith, Mark D.; zur Loye, Hans-Conrad; Journal of Solid State Chemistry 235 (2016) 100–106; doi:10.1016/j.jssc.2015.12.013

data_1561595
_publ_section_title
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 Synthesis, structure, and polymorphism of A3LnSi2O7 (A=Na, K; Ln=Sm, Ho,
 Yb)
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              100
_journal_page_last               106
_journal_paper_doi               10.1016/j.jssc.2015.12.013
_journal_volume                  235
_journal_year                    2016
_chemical_formula_moiety         'Ho O7 Si2, 3(Na)'
_chemical_formula_sum            'Ho Na3 O7 Si2'
_chemical_formula_weight         402.08
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.42330(10)
_cell_length_b                   9.42330(10)
_cell_length_c                   13.7882(3)
_cell_measurement_reflns_used    7410
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2819
_cell_measurement_theta_min      2.9003
_cell_volume                     1060.34(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14230
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    11.711
_exptl_absorpt_correction_T_max  0.6516
_exptl_absorpt_correction_T_min  0.4543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Bruker,2003)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    3.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00308(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+6.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                913
_reflns_number_total             926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc2.cif
_cod_data_source_block           Na3HoSi2O7
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Hexagonal' was changed
to 'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1561595