Nickel(II) Macrocyclic Complexes with Long Alkyl Pendant Chain: Synthesis, X-ray Structure, and Anion Exchange Property in the Solid State
Hye Jin Choi; Myunghyun Paik Suh; Inorganic Chemistry 42 (2003) 1151–1157; doi:10.1021/ic025971p

data_4313159
_publ_section_title
;
 Nickel(II) Macrocyclic Complexes with Long Alkyl Pendant Chain:
 Synthesis, X-ray Structure, and Anion Exchange Property in the Solid
 State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1151
_journal_page_last               1157
_journal_paper_doi               10.1021/ic025971p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C64 H73 N17 Ni O'
_chemical_formula_weight         1155.10
_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                88.744(2)
_cell_angle_beta                 84.536(2)
_cell_angle_gamma                80.089(4)
_cell_formula_units_Z            2
_cell_length_a                   8.459
_cell_length_b                   13.9450(10)
_cell_length_c                   26.833(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3103.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.763
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.4893
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15818
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.368
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.3041
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1123P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2742
_reflns_number_gt                2920
_reflns_number_total             10410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025971p-5_s2_2.cif
_cod_data_source_block           '[Ni(C25H55N5)(TCNQ)2](TCNQ)(CH3COCH3)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4313159