La6Ba3[Si17N29O2]Cl-An Oxonitridosilicate Chloride with Exceptional Structural Motifs.
Durach, Dajana; Fahrnbauer, Felix; Oeckler, Oliver; Schnick, Wolfgang; Inorganic chemistry 54 (2015) 8727–8732; doi:10.1021/acs.inorgchem.5b01368

data_4344053
_publ_section_title
;
 La6Ba3[Si17N29O2]Cl-An Oxonitridosilicate Chloride with Exceptional
 Structural Motifs.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8727
_journal_page_last               8732
_journal_paper_doi               10.1021/acs.inorgchem.5b01368
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ba3 Cl La6 N29 O2 Si17'
_chemical_formula_weight         2196.75
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.8117(14)
_cell_length_b                   9.8117(14)
_cell_length_c                   19.286(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1607.9(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Heavy Duty (Huber)'
_diffrn_measurement_method       oscillation
_diffrn_radiation_wavelength     0.3351
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_laue_measured_fraction_full 0.981
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21886
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        11.599
_diffrn_reflns_theta_max         14.703
_diffrn_reflns_theta_min         1.957
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'barrel-shaped crystallite'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0031(6)
_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   1.302
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+4.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1971
_reflns_number_total             1985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01368_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4344053.cif.'
_cod_original_cell_volume        1607.9(7)
_cod_database_code               4344053
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.882
_shelxl_version_number           2014-3
_shelx_res_checksum              30275
_shelx_hkl_checksum              59112