Homo- and heteropolynuclear helicates with a ‘2 + 3 + 2’-dentate compartmental ligand
Argent, Stephen P.; Adams, Harry; Harding, Lindsay P.; Riis-Johannessen, T.; Jeffery, John C.; Ward, Michael D.; New Journal of Chemistry 29 (2005) 904–; doi:10.1039/b502423d

data_7050103
_publ_section_title
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 Homo- and heteropolynuclear helicates with a &#x2018;2 + 3 +
 2&#x2019;-dentate compartmental ligand
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_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              904
_journal_paper_doi               10.1039/b502423d
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C86 H70 Ag2 B4 F16 Fe N22'
_chemical_formula_weight         2030.47
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.511(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.6701(18)
_cell_length_b                   13.7810(8)
_cell_length_c                   21.3348(13)
_cell_measurement_temperature    100(2)
_cell_volume                     8940.1(9)
_computing_data_reduction        'Bruker saint'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker PROTEUM'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20405
_diffrn_reflns_theta_full        70.43
_diffrn_reflns_theta_max         70.43
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    5.553
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.082
_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     583
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                4599
_reflns_number_total             7848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502423d.txt
_cod_data_source_block           agfeag
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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      C2/c
_cod_database_code               7050103