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_7108698
_publ_section_title
;
 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 Gd12 Mo4 N6 O82'
_chemical_formula_weight         4991.14
_chemical_name_common            SC-EDG-07-2012-020966
_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                 121.916(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.539(3)
_cell_length_b                   27.768(4)
_cell_length_c                   28.619(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.102
_cell_measurement_theta_min      2.252
_cell_volume                     15204(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            76917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    5.567
_exptl_absorpt_correction_T_max  0.4889
_exptl_absorpt_correction_T_min  0.4023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
SQUEEZE removed 2 disordered methanol molecules and 7 disordered water molecules per formula unit.
This value is calculated based upon elemental analysis data.
;
_refine_diff_density_max         4.812
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1642
_refine_ls_number_reflns         26751
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                17241
_reflns_number_total             26751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36530h.txt
_cod_data_source_block           Complex-1
_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_cell_volume        15204(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7108698