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_7027846
_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            'C76 H64 Mo2 N4 O6'
_chemical_formula_weight         1321.24
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   24.185(4)
_cell_length_b                   14.435(2)
_cell_length_c                   17.044(2)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    25
_cell_measurement_theta_max      49.9
_cell_measurement_theta_min      44.0
_cell_volume                     5950.2(15)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5631
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.9850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   'North et al. 1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.4749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular_prism
_exptl_crystal_F_000             2720.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    not_refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.252
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0513P)^2^+6.1205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1209
_refine_ls_wR_factor_obs         0.1047
_reflns_number_observed          3303
_reflns_number_total             5631
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a802148sup1.cif
_cod_data_source_block           COMPLEX_5
_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^)+(
0.0513P)^2^+6.1205P] 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^)+( 0.0513P)^2^+6.1205P] 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      PBCN
_cod_original_formula_sum        C76H64Mo2N4O6
_cod_database_code               7027846