Intermetallic Hydrides as Zintl Phases: A3TtH2 Compounds (A = Ca, Yb; Tt = Sn, Pb) and Their Structural Relationship to the Corresponding Oxides
Baoquan Huang; John D. Corbett; Inorganic Chemistry 36 (1997) 3730–3734; doi:10.1021/ic970289u

data_4323537
_publ_section_title
;
 Intermetallic Hydrides as Zintl Phases: A3TtH2 Compounds (A = Ca, Yb; Tt
 = Sn, Pb) and Their Structural Relationship to the Corresponding Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3730
_journal_page_last               3734
_journal_paper_doi               10.1021/ic970289u
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'Ca3 H2 Pb'
_chemical_formula_weight         329.46
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_date             'Wed Mar 26 10:46:34 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.937(1)
_cell_length_b                   11.470(2)
_cell_length_c                   5.2551(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      49.8
_cell_measurement_theta_min      49.1
_cell_volume                     538.69(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.02487
_diffrn_orient_matrix_UB_12      -0.08538
_diffrn_orient_matrix_UB_13      0.00565
_diffrn_orient_matrix_UB_21      -0.10916
_diffrn_orient_matrix_UB_22      0.01907
_diffrn_orient_matrix_UB_23      -0.01796
_diffrn_orient_matrix_UB_31      0.00957
_diffrn_orient_matrix_UB_32      -0.00433
_diffrn_orient_matrix_UB_33      -0.19024
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.29
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1029
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -1.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    34.188
_exptl_absorpt_correction_T_max  1.221
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            Silvery
_exptl_crystal_density_diffrn    4.062
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             576.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         -1.79
_refine_diff_density_min         1.52
_refine_ls_extinction_coef       25.04733
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.409
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         271
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0227
_refine_ls_shift/esd_max         0.0728
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0253
_reflns_number_observed          271
_reflns_number_total             1029
_reflns_observed_criterion       3.00
_cod_data_source_file            ic970289u_2.cif
_cod_data_source_block           afc6r.xtl_master_file
_cod_original_cell_volume        538.7(2)
_cod_original_sg_symbol_H-M      'C m c m '
_cod_original_formula_sum        'Ca3 Pb H2'
_cod_database_code               4323537