Indenyl-functionalised triethylborane adduct of N-heterocyclic carbene: stepwise coordination of indenyl and NHC ligands toward molybdenum fragment.
Takaki, Daichi; Okayama, Tetsuya; Shuto, Hiroshi; Matsumoto, Sawako; Yamaguchi, Yoshitaka; Matsumoto, Shinya; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1445–1447; doi:10.1039/c0dt01641a

data_7015056
_publ_section_title
;
 Indenyl-functionalised triethylborane adduct of N-heterocyclic
 carbene: stepwise coordination of indenyl and NHC ligands toward
 molybdenum fragment.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1445
_journal_page_last               1447
_journal_paper_doi               10.1039/c0dt01641a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C39 H38 Mo2 N4 O4 '
_chemical_formula_sum            'C39 H38 Mo2 N4 O4'
_chemical_formula_weight         818.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 76.26(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.411(2)
_cell_length_b                   38.544(8)
_cell_length_c                   13.169(3)
_cell_measurement_reflns_used    20113
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      71.6
_cell_measurement_theta_min      3.4
_cell_volume                     3654.1(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29621
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    5.967
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6121
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                2815
_reflns_number_total             6121
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01641A.TXT
_cod_data_source_block           compound7a
_cod_original_cell_volume        3654.0(15)
_cod_original_formula_sum        'C39 H38 Mo2 N4 O4 '
_cod_database_code               7015056