Zirconium(IV) dilanthanum(III) pentasulfide
Raw, Adam D.; Ibers, James A.; Acta Crystallographica Section E 67 (2011) i70–; doi:10.1107/S1600536811045193

data_2232987
_publ_section_title
;
 Zirconium(IV) dilanthanum(III) pentasulfide
;
_journal_coeditor_code           WM2549
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i70
_journal_paper_doi               10.1107/S1600536811045193
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Zr La2 S5'
_chemical_formula_moiety         'Zr La2 S5'
_chemical_formula_sum            'La2 S5 Zr'
_chemical_formula_weight         529.34
_chemical_name_common            'Zirconium Lanthanum Sulfide'
_chemical_name_systematic
;
Zirconium(IV) dilanthanum(III) pentasulfide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   11.4784(4)
_cell_length_b                   8.2010(3)
_cell_length_c                   7.3799(3)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      3.05
_cell_volume                     694.70(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8134
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    14.930
_exptl_absorpt_correction_T_max  0.3404
_exptl_absorpt_correction_T_min  0.2631
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '[face indexed (SADABS; Bruker, 2009)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.199
_refine_diff_density_min         -0.544
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   2.514
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.514
_refine_ls_R_factor_all          0.0174
_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
;
calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0158P)^2^+0.0000sin\q/\l]
where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                877
_reflns_number_total             890
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2549.cif
_cod_data_source_block           I
_cod_database_code               2232987
_cod_database_fobs_code          2232987