Hetero-metallic, functionalizable polyoxomolybdate clusters via a “top-down” synthetic method
Schmitt, Wolfgang; Healy, Colm; Twamley, Brendan; Venkatesan, M.; Schmidt, Sebastian; Gunnlaugsson, Thorfinnur; Chem. Commun.  (2017) –; doi:10.1039/C7CC05498J

data_7120612
_publ_section_title
;
 Hetero-metallic, functionalizable polyoxomolybdate clusters via a
 &#x201C;top-down&#x201D; synthetic method
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05498J
_journal_year                    2017
_chemical_formula_moiety         'C41 H86 Cu7 Mo7 N2 O45 P6, 2(C16 H36 N)'
_chemical_formula_sum            'C73 H158 Cu7 Mo7 N4 O45 P6'
_chemical_formula_weight         3114.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9173(13)
_cell_angle_gamma                90
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_cell_length_c                   18.6488(14)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_min  0.6810
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_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker, 2014)'
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_exptl_crystal_size_min          0.120
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_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0369
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+70.8610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10848
_reflns_number_total             12376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05498j2.cif
_cod_data_source_block           tcd139b_sq
_cod_original_cell_volume        12051.1(16)
_cod_database_code               7120612
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.790
_shelx_res_checksum              18058
_shelx_hkl_checksum              7883
_shelx_fab_checksum              86249