Lanthanum tetrazinc, LaZn~4~
Oshchapovsky, Igor; Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Griffin, Alexandra; Acta Crystallographica Section C 68 (2012) i37–i40; doi:10.1107/S0108270112020367

data_2018489
_publ_section_title
;
 Lanthanum tetrazinc, LaZn~4~
;
_journal_coeditor_code           BI3038
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i37
_journal_page_last               i40
_journal_paper_doi               10.1107/S0108270112020367
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'La Zn4'
_chemical_formula_sum            'La Zn4'
_chemical_formula_weight         400.47
_chemical_name_systematic        'lanthanum tetrazinc'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.340(2)
_cell_length_b                   10.312(3)
_cell_length_c                   6.122(2)
_cell_measurement_reflns_used    574
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      28.9505
_cell_measurement_theta_min      3.3210
_cell_volume                     400.2(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and VESTA (Momma & Izumi, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.2
_diffrn_detector_area_resol_mean 10.3468
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Agilent SuperNova Dual (Cu at zero) diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1354
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.823
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    6.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.003
_refine_diff_density_max         2.528
_refine_diff_density_min         -2.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                249
_reflns_number_total             271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3038.cif
_cod_data_source_block           I
_cod_database_code               2018489
_cod_database_fobs_code          2018489