Selective metal promoted hydrolysis of nitrile groups in the side chain of tetraazamacrocyclic Cu2±complexes.
Siegfried, Liselotte; Comparone, Antonio; Neuburger, Markus; Kaden, Thomas A.; Dalton transactions (Cambridge, England : 2003)  (2005) 30–36; doi:10.1039/b412857p

data_7000065
_publ_section_title
;
 Selective metal promoted hydrolysis of nitrile groups in the side
 chain of tetraazamacrocyclic Cu2+-complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1039/b412857p
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' 2[Cu(C16H37N6O)] 2.5(ClO4) 3.5Cl C2H5OH 0.75(H2O) '
_chemical_formula_sum            'C34 H81.5 Cl6 Cu2 N12 O13.75'
_chemical_formula_weight         1217.4
_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             04-07-28
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 92.7027(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4405(2)
_cell_length_b                   9.6080(1)
_cell_length_c                   26.1887(3)
_cell_measurement_reflns_used    12956
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     5388.88(10)
_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 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24391
_diffrn_reflns_theta_full        27.476
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.922
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.007947
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
-0.611E-01 -0.824 -0.315 -0.392
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0304
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0304
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                7210
_reflns_number_total             12341
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b412857p.txt
_cod_data_source_block           ccdc248569
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C34 H81.5 Cl6 Cu2 N12 O13.75 '
_cod_database_code               7000065