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_7120613
_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
'C30 H62 Cu4 Mo6 N2 O35 P4, 2(C16 H36 N), 2(C H3 O H), H2O'
_chemical_formula_sum            'C64 H144 Cu4 Mo6 N4 O38 P4'
_chemical_formula_weight         2531.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0681(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.787(3)
_cell_length_b                   13.6491(10)
_cell_length_c                   22.4826(16)
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.447
_cell_measurement_theta_min      2.280
_cell_volume                     10011.6(14)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Ver. 2012.12-10 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2013)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 0.999
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            356699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.617
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         23014
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0321P)^2^+40.8362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18702
_reflns_number_total             23014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05498j2.cif
_cod_data_source_block           tcd82
_cod_original_cell_volume        10011.6(13)
_cod_database_code               7120613
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.905
_shelxl_version_number           2014-3
_shelx_res_checksum              28993
_shelx_hkl_checksum              27725