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_7012270
_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            'C53 H70 B N4 Ni2 O9'
_chemical_formula_weight         1035.36
_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                71.951(3)
_cell_angle_beta                 82.185(3)
_cell_angle_gamma                88.779(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2426(17)
_cell_length_b                   13.318(2)
_cell_length_c                   18.752(3)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    150(2)
_cell_volume                     2644.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16878
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11960
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0796
_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^)+(0.1325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                6036
_reflns_number_total             11960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209437c.txt
_cod_data_source_block           ifn227a
_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        2644.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012270