Self-assembled meso-helicates of linear trinuclear nickel(II)-radical complexes with triple pyrazolate bridges.
Yamada, Susumu; Yasui, Masanori; Nogami, Takashi; Ishida, Takayuki; Dalton transactions (Cambridge, England : 2003)  (2006) 1622–1626; doi:10.1039/b513618k

data_7006750
_publ_section_title
;
 Self-assembled meso-helicates of linear trinuclear nickel(II)-radical
 complexes with triple pyrazolate bridges.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1622
_journal_page_last               1626
_journal_paper_doi               10.1039/b513618k
_journal_year                    2006
_chemical_formula_moiety         'C60 H84 N24 Ni3 O12, 4(C2 H3 N1) '
_chemical_formula_sum            'C68 H96 N28 Ni3 O12'
_chemical_formula_weight         1673.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2004-11-02
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 106.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.058(5)
_cell_length_b                   19.73(1)
_cell_length_c                   17.872(9)
_cell_measurement_reflns_used    32025
_cell_measurement_temperature    85.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     4086(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9216
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58112
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1760.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.43
_refine_ls_extinction_coef       4020(177)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8681
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0004Fo^2^ + 3.0000\s(Fo^2^) + 2.0000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                5739
_reflns_number_total             8913
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b513618k.txt
_cod_data_source_block           '[Ni3(pzNN)6]_4(AN)'
_cod_original_cell_volume        4084(3)
_cod_original_formula_sum        'C68 H96 N28 Ni3 O12 '
_cod_database_code               7006750