Cation induced structural transformation and mass spectrometric observation of the missing dodecavanadomanganate(iv).
Li, Fengyan; Long, De-Liang; Cameron, Jamie M.; Miras, Haralampos N.; Pradeep, Chullikkattil P.; Xu, Lin; Cronin, Leroy; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9859–9862; doi:10.1039/c2dt30627a

data_7019811
_publ_section_title
;
 Cation induced structural transformation and mass spectrometric
 observation of the missing dodecavanadomanganate(iv).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9859
_journal_page_last               9862
_journal_paper_doi               10.1039/c2dt30627a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C68 H150 Mn N6 O34 V12'
_chemical_formula_weight         2262.16
_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                 102.0660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.2287(4)
_cell_length_b                   42.8083(5)
_cell_length_c                   34.1399(4)
_cell_measurement_reflns_used    19281
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.2758
_cell_measurement_theta_min      3.0902
_cell_volume                     38914.8(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD'
_diffrn_measurement_method       '\w 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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.2040
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            164377
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2964
_refine_ls_number_reflns         56615
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                20508
_reflns_number_total             56615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30627a.txt
_cod_data_source_block           fy3393a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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)/n
_cod_database_code               7019811