K~2~LaCl~5~
Schurz, Christian M.; Schleid, Thomas; Meyer, Gerd; Acta Crystallographica Section E 66 (2010) i78–; doi:10.1107/S1600536810045198

data_2228234
_publ_section_title
;
 K~2~LaCl~5~
;
_journal_coeditor_code           BT5401
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i78
_journal_paper_doi               10.1107/S1600536810045198
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K2 La Cl5'
_chemical_formula_sum            'Cl5 K2 La'
_chemical_formula_weight         394.36
_chemical_name_common            'Dipotassium Lanthanum(III) Pentachloride'
_chemical_name_systematic
;
dipotassium lanthanum pentachloride
;
_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                   12.7402(8)
_cell_length_b                   8.8635(6)
_cell_length_c                   8.0174(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      3.43
_cell_volume                     905.35(10)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1992)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       'imaging plate detector system'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12421
_diffrn_reflns_theta_full        32.93
_diffrn_reflns_theta_max         32.98
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    7.021
_exptl_absorpt_correction_T_max  0.1853
_exptl_absorpt_correction_T_min  0.1062
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bricks
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.579
_refine_diff_density_min         -2.642
_refine_ls_extinction_coef       0.0094(12)
_refine_ls_extinction_expression
F~c~^*^=kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(F~o~^2^)+(0.0799P)^2^+0.0000P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                872
_reflns_number_total             1650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5401.cif
_cod_data_source_block           I
_cod_database_code               2228234
_cod_database_fobs_code          2228234