New ring-closure reaction involving co-ordinated amide groups
Fritsky, Igor O.; Journal of the Chemical Society, Dalton Transactions  (1999) 825–; doi:10.1039/a900349e

data_7027250
_publ_contact_author             'Igor O.Fritsky'
_publ_section_title
;
 New ring-closure reaction involving co-ordinated amide groups
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              825
_journal_paper_doi               10.1039/a900349e
_journal_year                    1999
_chemical_formula_sum            'C9 H14 N5 Ni O4 Tl'
_chemical_formula_weight         519.33
_chemical_name_systematic
; 
Thallium(I) [N1-{[{[(2-hydroxyiminopropanoyl)amino]-methyl}(methyl)amino]
methyl}-2-hydroxyiminopropanamide(3-) nickolate(II)] 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                78.400(10)
_cell_angle_beta                 83.360(10)
_cell_angle_gamma                70.110(10)
_cell_formula_units_Z            4
_cell_length_a                   8.5860(10)
_cell_length_b                   10.2560(10)
_cell_length_c                   16.422(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.8
_cell_measurement_theta_min      23.6
_cell_volume                     1330.3(3)
_computing_publication_material  'ORTEP, 1964'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta scans'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4193
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.27
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.534
_exptl_absorpt_correction_T_max  1.009
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   DIFFABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    'see experimental'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_obs          0.0274
_refine_ls_shift/esd_max         -0.130
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.5883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0723
_refine_ls_wR_factor_obs         0.0658
_reflns_number_observed          3350
_reflns_number_total             3911
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900349esup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.5883P] 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^)+(0.0487P)^2^+0.5883P] 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      P-1
_cod_database_code               7027250