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_7718960
_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_moiety         'C20 H36 Mo2 O8'
_chemical_formula_sum            'C20 H36 Mo2 O8'
_chemical_formula_weight         596.37
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-29 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                100.910(10)
_cell_angle_beta                 100.241(10)
_cell_angle_gamma                100.417(9)
_cell_formula_units_Z            1
_cell_length_a                   5.4672(15)
_cell_length_b                   9.644(3)
_cell_length_c                   12.603(4)
_cell_measurement_reflns_used    2029
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      3.07
_cell_volume                     626.1(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      115.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22504
_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         29.587
_diffrn_reflns_theta_min         2.451
_diffrn_source                   'sealed tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1272 before and 0.1034 after correction.
The Ratio of minimum to maximum transmission is 0.6765.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       Needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.084
_refine_diff_density_rms         0.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2596
_reflns_number_total             3513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01246e2.cif
_cod_data_source_block           sg14_1_a
_cod_depositor_comments
'Adding full bibliography for 7718960--7718962.cif.'
_cod_database_code               7718960
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00B(H00e)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00a,H00b), C00A(H00c,H00d)
2.c Idealised Me refined as rotating group:
 C00C(H00f,H00g,H00h), C00D(H00i,H00j,H00k), C00E(H00l,H00m,H00n), C00F(H00o,
 H00p,H00q)
;
_shelx_res_checksum              34129
_shelx_hkl_checksum              63898
_olex2_submission_special_instructions 'No special instructions were received'