Structural, spectroscopic and electrochemical studies of nickel(II) “sandwich” complexes with ligands featuring tethered 1,4,7-triazacyclononane macrocycles †
Graham, Bim; Spiccia, Leone; Bond, Alan M.; Hearn, Milton T. W.; Kepert, Christopher M.; Journal of the Chemical Society, Dalton Transactions  (2001) 2232–; doi:10.1039/b101766g

data_7010651
_publ_section_title
;
 Structural, spectroscopic and electrochemical studies of nickel(II)
 &#x201C;sandwich&#x201D; complexes with ligands featuring tethered
 1,4,7-triazacyclononane macrocycles&#x200A;&#x2020;
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2232
_journal_paper_doi               10.1039/b101766g
_journal_year                    2001
_chemical_formula_sum            'C14 H32 Cl2 N6 Ni O8'
_chemical_formula_weight         542.05
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             'Thu Sep 23 15:54:44 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1402(2)
_cell_length_b                   9.6023(1)
_cell_length_c                   16.4655(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2234.98(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_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_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3679
_diffrn_reflns_theta_max         30.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         0.0100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0424
_reflns_number_observed          2518
_reflns_number_total             3679
_reflns_observed_criterion       3.00
_cod_data_source_file            b101766g.txt
_cod_data_source_block           A_TEXRAY.INF_file1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2235.66(9)
_cod_original_sg_symbol_H-M      'P b c n    '
_cod_original_formula_sum        'C14 H32 Cl2 N6 O8 Ni '
_cod_database_code               7010651