Confinement of C60 in an extended saddle shaped nickel(II) macrocycle
Croucher, Paul D.; Nichols, Peter J.; Raston, Colin L.; Journal of the Chemical Society, Dalton Transactions  (1999) 279–; doi:10.1039/a805893h

data_7027038
_publ_section_title
;
 Confinement of C60 in an extended saddle shaped nickel(II) macrocycle
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              279
_journal_paper_doi               10.1039/a805893h
_journal_year                    1999
_chemical_formula_moiety         'C60, 2(C S2), C26 H30 N4 Ni'
_chemical_formula_sum            'C88 H30 N4 Ni S4'
_chemical_formula_weight         1330.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             1998-06-02
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 105.711(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8510(5)
_cell_length_b                   13.2492(4)
_cell_length_c                   19.6201(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    546.4
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     5468.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      546.4
_diffrn_measurement_device_type  unknown
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7032
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2004.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         2.21
_refine_diff_density_min         -1.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.748
_refine_ls_goodness_of_fit_ref   8.748
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0893
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5070
_reflns_number_total             7032
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            805893hsup1.cif
_cod_data_source_block           '[Ni(OMTAA)C60](CS2)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2018-12-07
Z value changed to be consistent with given formula and more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1312.74
_cod_original_formula_moiety         'C87 H30 N4 Ni2 S2 '
_cod_original_formula_units_Z            3
_cod_original_cell_volume        5468.0(2)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C87 H30 N4 Ni2 S2 '
_cod_database_code               7027038