The systematic generation of monodentate bridging ethanoates in dinuclear nickel(II) complexes of asymmetric compartmental ligands
Adams, Harry; Clunas, Scott; Fenton, David E.; Spey, Sharon E.; Journal of the Chemical Society, Dalton Transactions  (2002) 441–448; doi:10.1039/b107928j

data_7014285
_publ_section_title
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 The systematic generation of monodentate bridging ethanoates in
 dinuclear nickel(II) complexes of asymmetric compartmental ligands
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   3
_journal_name_full
;
 Journal of the Chemical Society, Dalton Transactions
;
_journal_page_first              441
_journal_page_last               448
_journal_paper_doi               10.1039/b107928j
_journal_year                    2002
_chemical_formula_sum            'C26 H43 N5 Ni2 O5 S'
_chemical_formula_weight         655.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.250(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4403(15)
_cell_length_b                   11.8916(9)
_cell_length_c                   25.694(2)
_cell_measurement_reflns_used    113
_cell_measurement_temperature    150(2)
_cell_volume                     6079.1(8)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.2078
_diffrn_reflns_av_sigmaI/netI    0.1909
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37593
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         14655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                7796
_reflns_number_total             14655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ESI.txt
_cod_data_source_block           ifn155m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014285