Stability and structure of mono- and dinuclear Cu(ii), Ni(ii) and Zn(ii) complexes of pyrazole and triazole bridged bis-macrocyclesElectronic supplementary information (ESI) available: titration curves and species distribution curves. See http://www.rsc.org/suppdata/dt/b2/b212113a/
Raidt, Michael; Neuburger, Markus; Kaden, Thomas A.; Dalton Transactions  (2003) 1292–; doi:10.1039/b212113a

data_7012561
_publ_section_title
;
 Stability and structure of mono- and dinuclear Cu(ii), Ni(ii) and
 Zn(ii) complexes of pyrazole and triazole bridged
 bis-macrocyclesElectronic supplementary information (ESI) available:
 titration curves and species distribution curves. See
 http://www.rsc.org/suppdata/dt/b2/b212113a/
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1292
_journal_paper_doi               10.1039/b212113a
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C36 H61 Cl3 Cu4 N17 O17 P1 '
_chemical_formula_sum            'C36 H61 Cl3 Cu4 N17 O17 P'
_chemical_formula_weight         1395.50
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-19-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 97.582(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.525(1)
_cell_length_b                   13.4970(3)
_cell_length_c                   21.1452(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5523.7(4)
_computing_cell_refinement
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
STRUCTURE SOLUTION 
;
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23391
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2863.297
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0627
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         8144
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000608
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
22.5    -25.8     16.7    -1.58    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0486
_reflns_limit_h_max              28
_reflns_limit_h_min              -29
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                8144
_reflns_number_total             14920
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b212113a.txt
_cod_data_source_block           raidt4_193k
_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        5523.7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C36 H61 Cl3 Cu4 N17 O17 P1 '
_cod_database_code               7012561