Three at a Time: Step by Step to Heterotermetallic Molecules.
Heidemann, Tim; Mathur, Sanjay; Inorganic chemistry 56 (2017) 234–240; doi:10.1021/acs.inorgchem.6b02069

data_4345130
_publ_section_title
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 Three at a Time: Step by Step to Heterotermetallic Molecules.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              234
_journal_page_last               240
_journal_paper_doi               10.1021/acs.inorgchem.6b02069
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C42 H98 Al Ba O14 Zr2'
_chemical_formula_sum            'C42 H98 Al Ba O14 Zr2'
_chemical_formula_weight         1173.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   14.838(3)
_cell_length_b                   19.613(4)
_cell_length_c                   41.736(8)
_cell_measurement_reflns_used    47255
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      1.92
_cell_volume                     12146(4)
_computing_cell_refinement       'X-Area (Stoe & Cie)'
_computing_data_collection       'X-Area (Stoe & Cie)'
_computing_data_reduction        'X-Area (Stoe & Cie)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'IPDS 2T (Stoe & Cie)'
_diffrn_measurement_method       '\w and \f 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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            21364
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    The absorption correction (X-RED; Stoe & Cie, 2001)
        was performed after optimizing the crystal shape
        using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+34.8679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                6854
_reflns_number_total             10613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02069_si_002.cif
_cod_data_source_block           AlBaZr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4345130