Dinuclear nickel(ii) complexes of reduced asymmetric compartmental ligandsIn memoriam Noel McAuliffe (1941‒2002).
Adams, Harry; Clunas, Scott; Fenton, David E.; Spey, Sharon E.; Dalton Transactions  (2003) 625–; doi:10.1039/b209437c

data_7012273
_publ_section_title
;
 Dinuclear nickel(ii) complexes of reduced asymmetric compartmental
 ligandsIn memoriam Noel McAuliffe (1941--2002).
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              625
_journal_paper_doi               10.1039/b209437c
_journal_year                    2003
_chemical_formula_sum            'C68 H88 B2 N6 Ni2 O7'
_chemical_formula_weight         1240.48
_chemical_name_systematic
; 
? 
;
_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                79.907(7)
_cell_angle_beta                 75.858(7)
_cell_angle_gamma                78.937(6)
_cell_formula_units_Z            2
_cell_length_a                   11.728(4)
_cell_length_b                   14.200(5)
_cell_length_c                   21.057(7)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    150(2)
_cell_volume                     3307(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.2628
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18809
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14525
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.2458
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.3084
_reflns_number_gt                4937
_reflns_number_total             14525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209437c.txt
_cod_data_source_block           ifn291m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3306.8(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012273