Assembling nanosized ring-shaped synthons to an anionic layer structure based on the synergetically induced functional complementarity of their surface-sites: Na21[MoVI126MoV28O462H14(H2O)54(H2PO2)7]·xH2O (x ≈ 300)
Müller, Achim; Das, Samar K.; Bögge, Hartmut; Beugholt, Christian; Schmidtmann, Marc; Chemical Communications  (1999) 1035–; doi:10.1039/a901562k

data_7110508
_publ_section_title
;
 Assembling nanosized ring-shaped synthons to an anionic layer structure
 based on the synergetically induced functional complementarity of their
 surface-sites: Na21[MoVI126MoV28O462H14(H2O)54(H2PO2)7]&#x00B7;xH2O (x
 &#x2248; 300)
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1035
_journal_paper_doi               10.1039/a901562k
_journal_year                    1999
_chemical_formula_sum            'H736 Mo154 Na21 O830 P7'
_chemical_formula_weight         29496.23
_chemical_name_systematic        ?
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   50.075(3)
_cell_length_b                   56.049(4)
_cell_length_c                   30.302(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.53
_cell_volume                     85047(10)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    'Crystal Impact: DIAMOND'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full .483
_diffrn_measured_fraction_theta_max .483
_diffrn_measurement_device_type  'Bruker AXS SMART'
_diffrn_measurement_method       omega-scan
_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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            248836
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  0.4913
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             56720.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.628
_refine_diff_density_min         -2.575
_refine_diff_density_rms         .277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         46660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+5000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2743
_reflns_number_gt                25500
_reflns_number_total             46660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901562ksup1.cif
_cod_data_source_block           keggi
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'A21 H736 M N O984 P7' to 'H736 Mo154 Na21 O830 P7'.

 Antanas Vaitkus,
 2017-01-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+5000.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+5000.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        85048(10)
_cod_original_sg_symbol_H-M      Cmca
_cod_original_formula_sum        'P7 H736 MO154 NA21 O830 '
_cod_database_code               7110508