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_7027036
_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_sum            'C24 H34 N4 Ni O3'
_chemical_formula_weight         445.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.911(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9740(6)
_cell_length_b                   23.452(2)
_cell_length_c                   12.267(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2293.7(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      273.2
_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  0.15075
_diffrn_reflns_av_sigmaI/netI    0.250
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9111
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
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_exptl_crystal_size_max          0.00
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_refine_ls_goodness_of_fit_ref   0.547
_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.0045
_refine_ls_shift/su_mean         0.0126
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0810
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                1445
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_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            805893hsup1.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
 Updating the value of the _chemical_formula_sum data item after consulting
 the original publication.

 Antanas Vaitkus,
 2017-07-12

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

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 
;
_cod_original_cell_volume        2293.8(3)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C22 H34 N4 O2 Ni '
_cod_database_code               7027036