Nickel(ii) and iron(ii) triple helicates assembled from expanded quaterpyridines incorporating flexible linkages.
Glasson, Christopher R. K.; Meehan, George V.; Motti, Cherie A.; Clegg, Jack K.; Turner, Peter; Jensen, Paul; Lindoy, Leonard F.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12153–12159; doi:10.1039/c1dt10820d

data_7017245
_publ_section_title
;
 Nickel(ii) and iron(ii) triple helicates assembled from expanded
 quaterpyridines incorporating flexible linkages.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12153
_journal_page_last               12159
_journal_paper_doi               10.1039/c1dt10820d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C90 H78 N12 Ni2 O6), 4(P F6), 1.75(C2 H3 N), 5.25(C4 H8 O), 0.25(H2 O)'
_chemical_formula_sum            'C114.5 H125.75 F24 N13.75 Ni2 O11.5 P4'
_chemical_formula_weight         2575.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 113.663(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.028(2)
_cell_length_b                   22.7450(17)
_cell_length_c                   21.4660(16)
_cell_measurement_reflns_used    20870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.267
_cell_measurement_theta_min      2.288
_cell_volume                     11639.6(15)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Kappa with SMART 6000 CCD detector'
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  'Double Diamond 111'
_diffrn_radiation_source         'ChemMatCARS, APS, Argonne National Lab, USA'
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            99393
_diffrn_reflns_theta_full        19.31
_diffrn_reflns_theta_max         19.31
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5330
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1577
_refine_ls_number_reflns         27767
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1010P)^2^+7.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                16878
_reflns_number_total             27767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10820d.txt
_cod_data_source_block           lfl11sad
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_intl_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        11639.6(16)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C114.50 H125.75 F24 N13.75 Ni2 O11.50 P4'
_cod_database_code               7017245