Solubilizing dimolybdenum paddlewheel complexes for energy storage applications.
Gersib, Simon G.; Subasinghe, S. M. Supundrika; Mankad, Neal P.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10546–10548; doi:10.1039/d5dt01246e

data_7718961
_publ_section_title
;
 Solubilizing dimolybdenum paddlewheel complexes for energy storage
 applications.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10546
_journal_page_last               10548
_journal_paper_doi               10.1039/d5dt01246e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C28 H51 Mo2 O8'
_chemical_formula_weight         707.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-01-29 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.742(2)
_cell_angle_beta                 98.062(2)
_cell_angle_gamma                99.026(2)
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_cell_length_b                   9.5060(7)
_cell_length_c                   15.6945(11)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100.(2)
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_cell_measurement_theta_min      2.39
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_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             367
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.034
_refine_diff_density_max         4.432
_refine_diff_density_min         -1.890
_refine_ls_extinction_coef       0.0065(10)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0454
_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^)+4.3310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                4145
_reflns_number_total             4841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01246e2.cif
_cod_data_source_block           sg39
_cod_depositor_comments
'Adding full bibliography for 7718960--7718962.cif.'
_cod_database_code               7718961
_shelx_res_checksum              58206
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