Molybdenum‒carbon functionalities supported by a quadridentate Schiff-base ligand: the reactivity of trans-dichloro[N,N′-bis(salicylidene)-o-phenylenediaminato]molybdenum(IV) ‡
Solari, Euro; Maltese, Cristiano; Latronico, Mario; Floriani, Carlo; Chiesi-Villa, Angiola; Rizzoli, Corrado; Journal of the Chemical Society, Dalton Transactions  (1998) 2395–; doi:10.1039/a802148a

data_7027845
_publ_section_title
;
 Molybdenum--carbon functionalities supported by a quadridentate
 Schiff-base ligand: the reactivity of
 trans-dichloro[N,N&#x2032;-bis(salicylidene)-o-phenylenediaminato]molybdenum(IV)&#x200A;&#x2021;
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2395
_journal_paper_doi               10.1039/a802148a
_journal_year                    1998
_chemical_formula_sum            'C47 H47 Mo N2 O2'
_chemical_formula_weight         767.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 103.99(2)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   9.188(2)
_cell_length_b                   30.228(4)
_cell_length_c                   13.615(2)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    25
_cell_measurement_theta_max      52.9
_cell_measurement_theta_min      40.1
_cell_volume                     3669.2(11)
_computing_cell_refinement       'TEXSAN Software'
_computing_data_collection       'TEXSAN Software'
_computing_data_reduction        'TEXSAN Software'
_computing_structure_refinement  'SHELXS-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      133
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focussealedtube
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7267
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.2828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   'North et al. 1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.3900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       elongated_prism
_exptl_crystal_F_000             1604.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_hydrogen_treatment    not_refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.476
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_obs          0.0676
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1052P)^2^+7.7431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1956
_refine_ls_wR_factor_obs         0.1728
_reflns_number_observed          4104
_reflns_number_total             6818
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a802148sup1.cif
_cod_data_source_block           COMPLEX_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1052P)^2^+7.7431P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1052P)^2^+7.7431P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/N
_cod_original_formula_sum        C47H47MoN2O2
_cod_database_code               7027845