Uptake of one and two molecules of CO2 by the molybdate dianion: a soluble, molecular oxide model system for carbon dioxide fixation
Knopf, Ioana; Ono, Takashi; Temprado, Manuel; Tofan, Daniel; Cummins, Christopher C.; Chemical Science 5 (2014) 1772–; doi:10.1039/c4sc00132j

data_1514276
_publ_section_title
;
 Uptake of one and two molecules of CO2 by the molybdate dianion: a
 soluble, molecular oxide model system for carbon dioxide fixation
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1772
_journal_paper_doi               10.1039/c4sc00132j
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C80 H80 Cl6 Mo N2 O7 P4'
_chemical_formula_weight         1613.98
_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                 92.141(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.931(8)
_cell_length_b                   12.235(5)
_cell_length_c                   26.654(10)
_cell_measurement_temperature    100(2)
_cell_volume                     7147(5)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            180065
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.118
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         19233
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+26.7169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                16240
_reflns_number_total             19233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00132j2.cif
_cod_data_source_block           12071-twin
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514276