Influencing the Size of Giant Rings by Manipulating Their Curvatures: Na6[Mo120O366(H2O)48H12{Pr(H2O)5}6].(~200H2O) with Open Shell Metal Centers at the Cluster Surface
Achim Müller; Christian Beugholt; Hartmut Bögge; Marc Schmidtmann; Inorganic Chemistry 39 (2000) 3112–3113; doi:10.1021/ic000168l

data_4321147
_publ_contact_author_address
;     Fakult\"at f. Chemie
      Universit\"at Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       a.mueller@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. A. M\"uller'
_publ_contact_author_phone       '49 521 106 6153'
_publ_section_title
;
 Influencing the Size of Giant Rings by Manipulating Their Curvatures:
 Na6[Mo120O366(H2O)48H12{Pr(H2O)5}6].(~200H2O) with Open Shell Metal
 Centers at the Cluster Surface
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3112
_journal_page_last               3113
_journal_paper_doi               10.1021/ic000168l
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'H668 M Na6 O814 P R6'
_chemical_formula_weight         24273.54
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.7201(10)
_cell_length_b                   38.5569(14)
_cell_length_c                   65.349(2)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.52
_cell_volume                     68797(4)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    'Crystal Impact: DIAMOND; Bruker AXS:SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1338
_diffrn_reflns_av_sigmaI/netI    0.1713
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            352528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.65
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             46720.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.145
_refine_diff_density_min         -2.531
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5749
_refine_ls_number_reflns         120947
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+2680.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2609
_reflns_number_gt                61253
_reflns_number_total             120947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000168l.cif
_cod_data_source_block           gitta2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+2680.0000P] 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^)+(0.0850P)^2^+2680.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H668 PR6 MO120 Na6 O694 '
_cod_database_code               4321147