Dimolybdenum dimers spaced by phenylene groups: The experimental models for study of electronic coupling
Lei, Hao; Xiao, Xuan; Meng, Miao; Cheng, Tao; Shu, Yao; Tan, Ying Ning; Liu, Chun Y.; Inorganica Chimica Acta 424 (2015) 63–74; doi:10.1016/j.ica.2014.09.039

data_1518797
_publ_section_title
;
 Dimolybdenum dimers spaced by phenylene groups: The experimental models
 for study of electronic coupling
;
_journal_coden_ASTM              ICHAA3
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              63
_journal_page_last               74
_journal_paper_doi               10.1016/j.ica.2014.09.039
_journal_volume                  424
_journal_year                    2015
_chemical_formula_moiety         Mo2(C15H15N2O2)3(OCH2CH3(HOCH2CH3)
_chemical_formula_sum            'C49 H56 Mo2 N6 O8'
_chemical_formula_weight         1048.88
_chemical_name_common            MO2(DAniF)3(OCH2CH3(HOCH2CH3)
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1128(8)
_cell_length_b                   17.4546(9)
_cell_length_c                   18.3611(9)
_cell_measurement_temperature    213(2)
_cell_volume                     4840.1(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27829
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0388P)^2^+2.7355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                6901
_reflns_number_total             8720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-63-74.cif
_cod_data_source_block           Mo2(DAniF)3(OCH2CH3(HOCH2CH3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1518797