Molybdate templated assembly of Ln12Mo4-type clusters (Ln = Sm, Eu, Gd) containing a truncated tetrahedron core
Yong Zheng; Qian-Chong Zhang; La-Sheng Long; Rong-Bin Huang; Achim Muller; Jurgen Schnack; Lan-Sun Zheng; Zhiping Zheng; Chem.Commun. 49 (2013) 36–; doi:10.1039/c2cc36530h

data_7108700
_publ_section_title
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 Molybdate templated assembly of Ln12Mo4-type clusters (Ln = Sm, Eu, Gd)
 containing a truncated tetrahedron core
;
_journal_name_full               Chem.Commun.
_journal_page_first              36
_journal_paper_doi               10.1039/c2cc36530h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C96 H170 Mo4 N6 O82 Sm12'
_chemical_formula_weight         4908.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 121.9650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5880(2)
_cell_length_b                   27.8310(3)
_cell_length_c                   28.6716(4)
_cell_measurement_reflns_used    39819
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.1371
_cell_measurement_theta_min      2.7559
_cell_volume                     15291.3(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction Ltd.'
_diffrn_measurement_method       'phi and omega 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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84191
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  0.2768
_exptl_absorpt_correction_T_min  0.2427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
SQUEEZE removed 5 disordered water molecules per formula unit. This value is
calculated based upon elemental analysis data.
;
_refine_diff_density_max         3.275
_refine_diff_density_min         -1.994
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1767
_refine_ls_number_reflns         30040
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+199.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                25191
_reflns_number_total             30040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36530h.txt
_cod_data_source_block           Complex-3
_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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7108700