A heterodinuclear macrocyclic complex containing both nickel(II) and palladium(II) ions
Starynowicz, Przemysław; Lisowski, Jerzy; Chemical Communications  (1999) 769–; doi:10.1039/a900969h

data_7110486
_publ_contact_author
;
Lisowski, Jerzy
Faculty of Chemistry
University of Wroc\/law
14 F. Joliot-Curie Str.
50-383 Wroc\/law
Poland
;
_publ_section_title
;
 A heterodinuclear macrocyclic complex containing both nickel(II) and
 palladium(II) ions
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              769
_journal_paper_doi               10.1039/a900969h
_journal_year                    1999
_chemical_formula_sum            'C30 H35 Cl2 N7 Ni O10 Pd'
_chemical_formula_weight         889.66
_chemical_name_systematic
;
 ?
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.627(3)
_cell_length_b                   19.701(4)
_cell_length_c                   10.951(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      8.5
_cell_volume                     3586.2(12)
_computing_cell_refinement       'Kuma KM4 software'
_computing_data_collection       'Kuma KM4 software'
_computing_data_reduction        'Kuma KM4 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM4'
_diffrn_measurement_method       \w/2\q
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3308
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        57
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.503
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      4.436
_refine_ls_restrained_S_obs      4.438
_refine_ls_R_factor_obs          0.0673
_refine_ls_shift/esd_max         1.842
_refine_ls_shift/esd_mean        0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1243
_reflns_number_observed          1817
_reflns_number_total             3308
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            900969hsup1.cif
_cod_data_source_block           jurek4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] 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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7110486