Five-Dimensional Incommensurate Structure of the Melilite Electrolyte [CaNd]2[Ga]2[Ga2O7]2
Fengxia Wei; Tom Baikie; Tao An; Martin Schreyer; Christian Kloc; T. J. White; Journal of the American Chemical Society 133 (2011) 15200–15211; doi:10.1021/ja206441x

data_4106836
_publ_contact_author_address
; Division of Materials Science & Engineering, Nanyang 
Technological University, Singapore.
;
_publ_contact_author_email       tbaikie@ntu.edu.sg
_publ_contact_author_name        'Tom Baikie'
_publ_section_title
;
 Five-Dimensional Incommensurate Structure of the Melilite Electrolyte
 [CaNd]2[Ga]2[Ga2O7]2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15200
_journal_page_last               15211
_journal_paper_doi               10.1021/ja206441x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_iupac          'Ca Nd Ga3 O7'
_chemical_formula_sum            'Ca1.023 Ga3 Nd0.977 O7'
_chemical_formula_weight         503.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8868(4)
_cell_length_b                   7.8868(4)
_cell_length_c                   5.2243(3)
_cell_measurement_reflns_used    17097
_cell_measurement_temperature    293
_cell_measurement_theta_max      33
_cell_measurement_theta_min      2.07
_cell_volume                     324.96(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2366
_diffrn_reflns_theta_full        32.92
_diffrn_reflns_theta_max         33.53
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    20.775
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
"'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. '"
_exptl_crystal_colour            'violet under sunlight'
_exptl_crystal_density_diffrn    5.1398
_exptl_crystal_description       irregular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.98
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       3300(200)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.54
_refine_ls_goodness_of_fit_ref   2.53
_refine_ls_number_constraints    6
_refine_ls_number_parameters     36
_refine_ls_number_reflns         644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0023
_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          0.0425
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                637
_reflns_number_total             644
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja206441x_si_001_1.cif
_cod_data_source_block           Average
_cod_original_cell_volume        324.96(5)
_cod_original_sg_symbol_Hall     'P -4;2ab'
_cod_database_code               4106836