New Series CrLn8Te13Cl (Ln = Sm, Gd, Tb): Pseudo-Misfit-Layer Compounds
Olivier Tougait; James A. Ibers; Inorganic Chemistry 39 (2000) 6136–6138; doi:10.1021/ic000817t

data_4321710
_publ_contact_author_address
; Department of Chemistry
  Northwestern University
  2145 Sheridan Rd.
  Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       ibers@chem.nwu.edu
_publ_contact_author_fax         (847)491-2976
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       (847)491-5449
_publ_section_title
;
 New Series CrLn8Te13Cl (Ln = Sm, Gd, Tb): Pseudo-Misfit-Layer Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6136
_journal_page_last               6138
_journal_paper_doi               10.1021/ic000817t
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Cl Cr Sm8 Te13'
_chemical_formula_weight         2949.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2281(7)
_cell_length_b                   26.575(4)
_cell_length_c                   23.829(4)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.535
_cell_measurement_theta_min      4.911
_cell_volume                     2677.5(7)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus version 6.01 (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Brucker Sarmt 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16139
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    31.603
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (Sheldrick,1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4852
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.972
_refine_diff_density_min         -3.629
_refine_diff_density_rms         0.906
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.110(16)
_refine_ls_extinction_coef       0.000026(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   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          2.291
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
w = 1/[\s^2^(Fo^2^)+(0.04Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                3460
_reflns_number_total             3749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000817t_2.cif
_cod_data_source_block           CrSm8Te13Cl
_cod_original_cell_volume        2677.4(8)
_cod_database_code               4321710