Structurally characterized one oxo‒desoxo bridged Mo2‒bis(dithiolene) complex and its interconversion to a discrete oxo or desoxo DMSOR model
Moula, Golam; Bose, Moumita; Sarkar, Sabyasachi; New Journal of Chemistry 43 (2019) 8332–; doi:10.1039/C9NJ01020C

data_7058339
_publ_section_title
;
 Structurally characterized one oxo--desoxo bridged Mo2--bis(dithiolene)
 complex and its interconversion to a discrete oxo or desoxo DMSOR model
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8332
_journal_paper_doi               10.1039/C9NJ01020C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'2(C34 H15 Mo2 N8 O P S8),4(C8 H20 N), 2(C H2 Cl2),H2 O'
_chemical_formula_sum            'C102 H116 Cl4 Mo4 N20 O3 P2 S16'
_chemical_formula_weight         2770.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-07 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                83.009(5)
_cell_angle_beta                 72.837(5)
_cell_angle_gamma                88.972(5)
_cell_formula_units_Z            1
_cell_length_a                   10.936(5)
_cell_length_b                   16.122(5)
_cell_length_c                   18.503(5)
_cell_measurement_reflns_used    5037
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.95
_cell_volume                     3093.3(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17034
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            brownred
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         11807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0637
_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^)+(0.1216P)^2^+1.2777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8820
_reflns_number_total             11807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01020c2.cif
_cod_data_source_block           26novam
_cod_depositor_comments          'Adding full bibliography for 7058339.cif.'
_cod_database_code               7058339
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4015