Dimolybdenum Bis((S,S,S)-triisopropanolaminate(3-)): A Blue Compound with an Unusual Mo-Mo Triple Bond
Malcolm H. Chisholm; Ann M. Macintosh; John C. Huffman; Dedong Wu; Ernest R. Davidson; Robin J. H. Clark; Steven Firth; Inorganic Chemistry 39 (2000) 3544–3550; doi:10.1021/ic991352d

data_4321247
_publ_section_title
;
 Dimolybdenum Bis((S,S,S)-triisopropanolaminate(3-)): A Blue Compound with
 an Unusual Mo-Mo Triple Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3544
_journal_page_last               3550
_journal_paper_doi               10.1021/ic991352d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C30 H48 Mo2 N2 O6'
_chemical_formula_weight         724.601
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 125.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.389(6)
_cell_length_b                   10.843(3)
_cell_length_c                   10.463(3)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    113
_cell_measurement_theta_max      15.77
_cell_measurement_theta_min      10.06
_cell_volume                     1610.5(9)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4607
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.5534
_diffrn_reflns_theta_min         3.75798
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.8193
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             748
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .32
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.00000043(15)
_refine_ls_extinction_expression
;
    
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
    
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.545
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2252
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0842
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.04F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                2478
_reflns_number_total             3610
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic991352d.cif
_cod_data_source_block           MSC98138
_cod_original_cell_volume        1610.5(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4321247