New Group 5 and 6 transition metal imido complexes with monodeprotonated triazacyclononane ligands
Fletcher, John S.; Male, Nigel A. H.; Wilson, Paul J.; Rees, Leigh H.; Mountford, Philip; Schröder, Martin; Journal of the Chemical Society, Dalton Transactions  (2000) 4130–; doi:10.1039/b006177h

data_7010119
_publ_section_title
;
 New Group 5 and 6 transition metal imido complexes with
 monodeprotonated triazacyclononane ligands
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4130
_journal_paper_doi               10.1039/b006177h
_journal_year                    2000
_chemical_compound_source
;
Li[(i-Pr)2[9]aneN3] + [Mo{2,6-C6H3(i-Pr)2}2Cl2(DME)2] 
;
_chemical_formula_moiety         'C36 H60 Cl Mo N5'
_chemical_formula_sum            'C36 H60 Cl Mo N5'
_chemical_formula_weight         694.31
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
 [Mo{(i-Pr)2[9]aneN3}{2,6-C6H3(i-Pr)2}2Cl]                               
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-09-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                111.07(2)
_cell_angle_beta                 105.09(2)
_cell_angle_gamma                96.08(2)
_cell_formula_units_Z            4
_cell_length_a                   13.658(4)
_cell_length_b                   15.846(6)
_cell_length_c                   19.138(7)
_cell_measurement_reflns_used    20719
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3639(2)
_computing_cell_refinement
;                                                                               
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)                             
;
_computing_data_collection
;                                                                               
DIP2000 software 'Xpress' (MAC Science, 1989)                                   
;
_computing_data_reduction
;                                                                               
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)                             
;
_computing_molecular_graphics
;                                                                               
 CAMERON (Watkin, Prout & Pearce,  1996)                                        
;
_computing_publication_material
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;
_computing_structure_refinement
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type
;                                                                               
Enraf-nonius DIP2000                                                            
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20719
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1473.19
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8528
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9214
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001121
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
 1.91     1.71     1.41    0.608    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0564
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9214
_reflns_number_total             13859
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b006177h.txt
_cod_data_source_block           Compound11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3639.2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7010119