Experimental and theoretical studies of a triazole ligand and complexes formed with the lanthanides
Drew, Michael G. B.; Hudson, Michael J.; Iveson, Peter B.; Madic, Charles; Russell, Mark L.; Journal of the Chemical Society, Dalton Transactions  (1999) 2433–; doi:10.1039/a901842e

data_7027366
_publ_section_title
;
 Experimental and theoretical studies of a triazole ligand and complexes
 formed with the lanthanides
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2433
_journal_paper_doi               10.1039/a901842e
_journal_year                    1999
_chemical_formula_moiety         2(DMTZP),H2O
_chemical_formula_sum            'C34 H48 N14 O'
_chemical_formula_weight         668.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 109.698(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.320(14)
_cell_length_b                   21.98(2)
_cell_length_c                   16.689(18)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     3909(7)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 5 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6415
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.2222
_refine_ls_R_factor_gt           0.1345
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3144
_refine_ls_wR_factor_ref         0.3765
_reflns_number_gt                1199
_reflns_number_total             3713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901842esup1.cif
_cod_data_source_block           2(DMTZP),H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3910(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027366