New main-group and early transition-metal complexes of mono-pendant arm triazacyclononane ligands
Bylikin, Sergei Y.; Robson, David A.; Male, Nigel A. H.; Rees, Leigh H.; Mountford, Philip; Schröder, Martin; Journal of the Chemical Society, Dalton Transactions  (2001) 170–; doi:10.1039/b008267h

data_7010372
_publ_section_title
;
 New main-group and early transition-metal complexes of mono-pendant
 arm triazacyclononane ligands
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              170
_journal_paper_doi               10.1039/b008267h
_journal_year                    2001
_chemical_compound_source
;
 TlOEt + HL-c
;
_chemical_formula_moiety         'C23 H40 N3 O Tl'
_chemical_formula_sum            'C23 H40 N3 O Tl'
_chemical_formula_weight         578.96
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
 [Tl(L-c)]                                                                               
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.939(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.140(3)
_cell_length_b                   16.921(5)
_cell_length_c                   15.533(2)
_cell_measurement_reflns_used    11733
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     2396.6(11)
_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 0.943
_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  0.06
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11733
_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    6.76
_exptl_absorpt_correction_T_max  0.09
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
 refined from delta-F (Walker & Stuart , 1983)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1138.32
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       185.7(75)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0540
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4097
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 0.980    0.466E-010.811    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0241
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4097
_reflns_number_total             4718
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b008267h.txt
_cod_data_source_block           Compound_13c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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        2396.6(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7010372