Efficient stabilization of copper(III) in tetraaza pseudo-macrocyclic oxime-and-hydrazide ligands with adjustable cavity size
Fritsky, Igor O.; Kozłowski, Henryk; Kanderal, Olga M.; Haukka, Matti; Świątek-Kozłowska, Jolanta; Gumienna-Kontecka, Elżbieta; Meyer, Franc; Chemical Communications (Cambridge, United Kingdom)  (2006) 4125–4127; doi:10.1039/b608236j

data_7101469
_publ_section_title
;
 Efficient stabilization of copper(III) in tetraaza pseudo-macrocyclic
 oxime-and-hydrazide ligands with adjustable cavity size
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   39
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4125
_journal_page_last               4127
_journal_paper_doi               10.1039/b608236j
_journal_year                    2006
_chemical_formula_sum            'C19 H30 Cu2 N8 O10'
_chemical_formula_weight         657.59
_chemical_name_common
;
bis(dicopper(ii)(N,N'-bis(2-oxyiminopropionyl) propane-1,3-
diamine)(2,2'-dipyridine) pentahydrate
;
_chemical_name_systematic
;
bis(dicopper(II)(N,N'-bis(2-oxyiminopropionyl)
propane-1,3-diamine)(2,2'-dipyridine) pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 93.603(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8590(13)
_cell_length_b                   7.0434(8)
_cell_length_c                   27.665(2)
_cell_measurement_temperature    190(2)
_cell_volume                     2500.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scan
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11475
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         7.30
_exptl_absorpt_coefficient_mu    1.772
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+0.0757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                4053
_reflns_number_total             5490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608236j.txt
_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      P2(1)/c
_cod_database_code               7101469