Diversity in the reactions of unsymmetric dinucleating Schiff base ligands with CuII and NiII
Adams, Harry; Fenton, David E.; Haque, Shabana R.; Heath, Sarah L.; Ohba, Masaaki; Okawa, Hisashi; Spey, Sharon E.; Journal of the Chemical Society, Dalton Transactions  (2000) 1849–; doi:10.1039/b001395l

data_7009486
_publ_section_title
;
 Diversity in the reactions of unsymmetric dinucleating Schiff base
 ligands with CuII and NiII
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1849
_journal_paper_doi               10.1039/b001395l
_journal_year                    2000
_chemical_formula_sum            'C31 H58 Cl2 N4 Ni2 O17'
_chemical_formula_weight         947.13
_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                73.874(3)
_cell_angle_beta                 85.768(3)
_cell_angle_gamma                62.618(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3948(15)
_cell_length_b                   10.6991(15)
_cell_length_c                   10.8277(14)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      1.96
_cell_volume                     1025.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '/w scans with narrow frames'
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4539
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.916
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0892
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2946
_reflns_number_gt                2235
_reflns_number_total             2938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001395l.txt
_cod_data_source_block           ifn3t
_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_sg_symbol_H-M      P-1
_cod_database_code               7009486