A new NS4 quinquedentate macrocyclic ligand: synthesis, structure and properties of its Ni(ii), Pd(ii), Pt(ii), Cu(ii), Cu(i) and Ag(i) complexesPresented at ISMC-2001 held in Fukuoka, Japan from July 15‒20, 2001.Electronic supplementary information (ESI) available: synthetic scheme for macrocyclic complexes 12‒17; views of 12, 15 and 16; cyclic voltammograms of 13 and 14. See http://www.rsc.org/suppdata/dt/b2/b206182a/
Vetrichelvan, Muthalagu; Lai, Yee-Hing; Fun Mok, Kum; Dalton Transactions  (2003) 295–; doi:10.1039/b206182a

data_7011967
_publ_section_title
;
 A new NS4 quinquedentate macrocyclic ligand: synthesis, structure and
 properties of its Ni(ii), Pd(ii), Pt(ii), Cu(ii), Cu(i) and Ag(i)
 complexesPresented at ISMC-2001 held in Fukuoka, Japan from July
 15--20, 2001.Electronic supplementary information (ESI) available:
 synthetic scheme for macrocyclic complexes 12--17; views of 12, 15 and
 16; cyclic voltammograms of 13 and 14. See
 http://www.rsc.org/suppdata/dt/b2/b206182a/
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              295
_journal_paper_doi               10.1039/b206182a
_journal_year                    2003
_chemical_formula_sum            'C19 H25 Cl2 Cu N O9 S4'
_chemical_formula_weight         674.08
_chemical_name_systematic
; 
? 
;
_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                106.658(1)
_cell_angle_beta                 115.962(1)
_cell_angle_gamma                100.950(1)
_cell_formula_units_Z            2
_cell_length_a                   11.1837(1)
_cell_length_b                   11.5515(1)
_cell_length_c                   12.7592(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1321.17(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10763
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   'SADABS (Shedrick, 1996)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       'Prismatic crystal fragment'
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_obs          0.0413
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1233
_refine_ls_wR_factor_obs         0.1183
_reflns_number_observed          4493
_reflns_number_total             5280
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b206182a.txt
_cod_data_source_block           kf18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.1569P] 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^)+(0.0687P)^2^+1.1569P] 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        1321.17(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011967