Syntheses, Structure, and Bonding of Rb14(Mg1-xInx)30. A Nonstoichiometric Phase with an Unusual Substitution in the Anion Framework
Li, Bin; Corbett, John D.; Inorganic Chemistry 45 (2006) 156–161; doi:10.1021/ic0514290

data_4331700
_publ_section_title
;
 Syntheses, Structure, and Bonding of Rb14(Mg1-xInx)30. A
 Nonstoichiometric Phase with an Unusual Substitution in the Anion
 Framework
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              156
_journal_page_last               161
_journal_paper_doi               10.1021/ic0514290
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'In23.61 K4.76 Mg6.39 Rb9.24'
_chemical_formula_weight         3842.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   10.0288(3)
_cell_length_b                   10.0288(3)
_cell_length_c                   17.7005(9)
_cell_measurement_temperature    566(2)
_cell_volume                     1541.75(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13584
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    16.266
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(16)
_refine_ls_extinction_coef       0.00079(5)
_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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0097P)^2^+5.1235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                1360
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0514290sup1.cif
_cod_data_source_block           5"(RbyK1-y)14(Mg1-xInx)30,x=0.787,y=0.66"
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               4331700