Pyridine-2,6-dihydroxamic acid, a powerful dihydroxamate ligand for Ni2+ and Cu2+ ions
Jolanta Świątek-Kozłowska; Elzbieta Gumienna-Kontecka; Agnieszka Dobosz; Irina A. Golenya; Igor O. Fritsky; J. Chem. Soc., Dalton Trans.  (2002) 4639–4643; doi:10.1039/b207271h

data_7012058
_publ_contact_author             'Igor O.Fritsky'
_publ_section_title
;
 Pyridine-2,6-dihydroxamic acid, a powerful dihydroxamate ligand for
 Ni2+ and Cu2+ ions
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4639
_journal_page_last               4643
_journal_paper_doi               10.1039/b207271h
_journal_year                    2002
_chemical_formula_sum            'C62 H64 N6 Ni O15 P2'
_chemical_formula_weight         1253.84
_chemical_name_systematic
; 
Di-tetraphenylphosphonium [bis(pyridyl-2,6-dihydroxamate(2-))
nickelate(II)] heptahydrate
;
_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-97
_cell_angle_alpha                108.05(3)
_cell_angle_beta                 98.06(3)
_cell_angle_gamma                98.03(3)
_cell_formula_units_Z            2
_cell_length_a                   14.200(3)
_cell_length_b                   14.412(3)
_cell_length_c                   15.629(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2953.5(13)
_computing_molecular_graphics    OPTEP,1964
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'KUMA CCD area detector diffractometer'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20399
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.457
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                10495
_reflns_number_total             12968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207271h.txt
_cod_data_source_block           1
_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 
;
_cod_original_cell_volume        2953.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012058