Heterodinuclear Macrocyclic Complexes Containing Both Nickel(II) and Lanthanide(III) Ions
Jerzy Lisowski; Przemysław Starynowicz; Inorganic Chemistry 38 (1999) 1351–1355; doi:10.1021/ic971416p

data_4321816
_publ_section_title
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 Heterodinuclear Macrocyclic Complexes Containing Both Nickel(II) and
 Lanthanide(III) Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1351
_journal_page_last               1355
_journal_paper_doi               10.1021/ic971416p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C23 H24 Cl3 La N4 Ni O3'
_chemical_formula_sum            'C23 H24 Cl3 La N4 Ni O3'
_chemical_formula_weight         708.43
_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                 106.77(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.435(7)
_cell_length_b                   17.917(11)
_cell_length_c                   15.449(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2501(3)
_computing_cell_refinement       'Kuma KM4 software 1996'
_computing_data_collection       'Kuma KM4 software 1996'
_computing_data_reduction        'Kuma KM4 software 1996'
_computing_molecular_graphics    'ORTEPII (C. K. Johnson, 1976'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM4 diffractometer'
_diffrn_measurement_method       'theta/2theta scans'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5466
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3.87
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_T_max  1.0328
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      1.91
_exptl_crystal_density_method    'flotation in chloroform/bromoform'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   2.749
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_restraints     12
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_refine_ls_restrained_S_obs      2.744
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         0.169
_refine_ls_shift/esd_mean        0.037
_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_all         0.0645
_refine_ls_wR_factor_obs         0.0627
_reflns_number_observed          3478
_reflns_number_total             4128
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971416p.cif
_cod_data_source_block           IC971416P
_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 
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_cod_original_cell_volume        2500.5(29)
_cod_database_code               4321816