Retrosynthetic approach to the design of molybdenum-magnesium oxoalkoxides.
Kuznetsov, Denis A.; Fedyanin, Ivan V.; Lyssenko, Konstantin A.; Bazhenova, Tamara A.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12876–; doi:10.1039/c4dt01035c

data_7031422
_publ_section_title
;
 Retrosynthetic approach to the design of molybdenum-magnesium
 oxoalkoxides.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12876
_journal_paper_doi               10.1039/c4dt01035c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H56 Mg2 Mo6 N4 O28'
_chemical_formula_sum            'C20 H56 Mg2 Mo6 N4 O28'
_chemical_formula_weight         1424.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   39.690(4)
_cell_length_b                   39.690(4)
_cell_length_c                   9.2538(9)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     12624(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL ver. 2009-9.1 (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL ver. 2009-9.1 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXTL ver. 2009-9.1 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXTL ver. 2009-9.1 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42295
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
We were unable to identify the solvent disordered in 'channels' along the -3
axis. Randomly distributed residual peaks were removed using the SQUEEZE
procedure implemented in PLATON package (Spek 2009). The crystals were obtained
by crystallization from a methanol/dimethoxyethane/dimethylformamide mixture
(5:2:2). Since the real contents of the voids are unknown we haven't include
the solvent into the total formula.
;
_refine_diff_density_max         2.038
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                6224
_reflns_number_total             8154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt01035c2.cif
_cod_data_source_block           momg_r3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031417--7031422.cif.
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7031422