Sequential transformations in assemblies based on octamolybdate clusters and 1,2-bis(4-pyridyl)ethane
Reinaldo Atencio; Alexander Briceño; Pedro Silva; José A. Rodríguez; Jonathan C. Hanson; New Journal of Chemistry 31 (2007) 33–; doi:10.1039/b603996k

data_7052050
_publ_section_title
;
 Sequential transformations in assemblies based on octamolybdate
 clusters and 1,2-bis(4-pyridyl)ethane
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              33
_journal_paper_doi               10.1039/b603996k
_journal_volume                  31
_journal_year                    2007
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'Mo4 O13, C12 H14 N2'
_chemical_formula_sum            'C12 H14 Mo4 N2 O13'
_chemical_formula_weight         778.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.614(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6894(17)
_cell_length_b                   13.447(3)
_cell_length_c                   15.341(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      39.01
_cell_measurement_theta_min      13.20
_cell_volume                     1964.6(6)
_computing_cell_refinement
;
MSC/AFC, Diffractometer Control Software (Molecular
Structure Corporation, 1993a)
;
_computing_data_collection
;
MSC/AFC, Diffractometer Control Software (Molecular
Structure Corporation, 1993a)
;
_computing_data_reduction
;
TEXSAN, (Molecular Structure Corporation, 1993a)
;
_computing_molecular_graphics    'SHELXTL (Siemens, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3672
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  0.7834
_exptl_absorpt_correction_T_min  0.3601
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+1.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2821
_reflns_number_total             3457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603996k.txt
_cod_data_source_block           p21n-p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1964.7(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7052050