Trigonal bipyramidal magnetic molecules based on [MoIII(CN)6]3−
Wang, Xin-Yi; Hilfiger, Matthew G.; Prosvirin, Andrey; Dunbar, Kim R.; Chemical Communications 46 (2010) 4484–4486; doi:10.1039/c0cc00399a

data_7111691
_publ_section_title
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 Trigonal bipyramidal magnetic molecules based on [MoIII(CN)6]3&#x2212;
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_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4484
_journal_page_last               4486
_journal_paper_doi               10.1039/c0cc00399a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C115 H139 Mo2 N25 Ni3 O15'
_chemical_formula_weight         2479.52
_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_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                 98.144(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.394(2)
_cell_length_b                   25.236(3)
_cell_length_c                   24.423(3)
_cell_measurement_reflns_used    32592
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.6378
_cell_measurement_theta_min      2.2631
_cell_volume                     11833(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diomand
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       'phi and 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  0.1313
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.9157
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker,2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         20830
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+20.7722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2758
_reflns_number_gt                9756
_reflns_number_total             20830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00399Asup1.cif
_cod_data_source_block           Ni3Mo2TBP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111691