Helical templating of polyiodide networks at a binuclear metallo complex
Horn, Caitlin J.; Blake, Alexander J.; Champness, Neil R.; Garau, Alessandra; Lippolis, Vito; Wilson, Claire; Schröder, Martin; Chemical Communications (Cambridge, United Kingdom)  (2003) 312–313; doi:10.1039/b211743f

data_7113707
_publ_section_title
;
 Helical templating of polyiodide networks at a binuclear metallo complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              312
_journal_page_last               313
_journal_paper_doi               10.1039/b211743f
_journal_year                    2003
_chemical_formula_sum            'C26 H24 I12 N10 Ni'
_chemical_formula_weight         2058.06
_chemical_name_systematic
;  
?  
;
_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                 108.127(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.497(2)
_cell_length_b                   35.962(6)
_cell_length_c                   20.498(4)
_cell_measurement_reflns_used    606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.22
_cell_volume                     9456(3)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.117
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9308
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    8.278
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red-black
_exptl_crystal_density_diffrn    2.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             7312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.55
_refine_diff_density_min         -2.30
_refine_diff_density_rms         0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9308
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.149
_refine_ls_R_factor_gt           0.095
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.052P)^2^+1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.216
_refine_ls_wR_factor_ref         0.239
_reflns_number_gt                5350
_reflns_number_total             9308
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103970
_cod_data_source_file            b211743f.txt
_cod_data_source_block           NIN8II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7113707