A study of asymmetrical mixed-valent Mo2-Mo2 complexes in the class III regime.
Mallick, Suman; Cheng, Tao; Chen, Lu; Meng, Miao; Zhang, Yu Yu; Liu, Chun Y.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5711–5723; doi:10.1039/c6dt04915j

data_7042486
_publ_section_title
;
 A study of asymmetrical mixed-valent Mo2-Mo2 complexes in the class III
 regime.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5711
_journal_page_last               5723
_journal_paper_doi               10.1039/c6dt04915j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(OSCCS2)4(CH2CL2)'
_chemical_formula_sum            'C96 H98 Cl8 Mo4 N12 O13 S3'
_chemical_formula_weight         2391.40
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                72.182(4)
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_cell_angle_gamma                71.230(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4214(5)
_cell_length_b                   14.4786(7)
_cell_length_c                   15.4651(7)
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.7480
_cell_measurement_theta_min      3.7410
_cell_volume                     2507.0(2)
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14580
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        62.698
_diffrn_reflns_theta_max         62.698
_diffrn_reflns_theta_min         3.367
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.098
_exptl_absorpt_correction_T_max  0.6396
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.227
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7925
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1467P)^2^+4.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6400
_reflns_number_total             7925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04915j2.cif
_cod_data_source_block           OSSS
_cod_depositor_comments
'Adding full bibliography for 7042486--7042487.cif.'
_cod_database_code               7042486
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.331
_shelx_estimated_absorpt_t_max   0.815
_shelx_res_checksum              94697