Hybrid organic‒inorganic, hexa-arm dendrimers based on an Mo6Cl8 core
Gorman, Christopher B.; Su, Wendy Y.; Jiang, Hongwei; Watson, Christopher M.; Boyle, Paul; Chemical Communications  (1999) 877–; doi:10.1039/a901590f

data_7110511
_publ_section_title
;
 Hybrid organic--inorganic, hexa-arm dendrimers based on an Mo6Cl8 core
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              877
_journal_paper_doi               10.1039/a901590f
_journal_year                    1999
_chemical_formula_moiety         'C60 H79 Cl8 Mo6 Na2 O16.50'
_chemical_formula_sum            'C60 H79 Cl8 Mo6 Na2 O16.5'
_chemical_formula_weight         1969.50
_chemical_name_systematic
;
Disodium Hexakis(p-methoxyphenoxy) Octa-\m-3-chloro-Hexamolybdate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 98.574(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.9666(19)
_cell_length_b                   18.1932(18)
_cell_length_c                   18.1761(19)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    148
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      15.50
_cell_volume                     7509.8(13)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      148
_diffrn_measurement_device       'Nonius CAD4-MACH    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8106
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.33
_exptl_absorpt_correction_T_max  .9941
_exptl_absorpt_correction_T_min  .9353
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NRCVAX ABSORP'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       prism
_exptl_crystal_F_000             3890.30
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.17
_refine_diff_density_min         -.59
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6094
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .00025F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          6108
_reflns_number_total             8106
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            901590fsup1.cif
_cod_data_source_block           Na2G0
_cod_original_cell_volume        7509.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C60 H79 Cl8 Mo6 Na2 O16.50'
_cod_database_code               7110511