New nickel(ii) and iron(ii) helicates and tetrahedra derived from expanded quaterpyridines.
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) 10481–10490; doi:10.1039/c1dt10667h

data_7016752
_publ_section_title
;
 New nickel(ii) and iron(ii) helicates and tetrahedra derived from
 expanded quaterpyridines.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10481
_journal_page_last               10490
_journal_paper_doi               10.1039/c1dt10667h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C228 H204 F48 Fe4 N24 O24 P8, 12.5(C4 H8 O)'
_chemical_formula_sum            'C278 H304 F48 Fe4 N24 O36.5 P8'
_chemical_formula_weight         5948.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.764(2)
_cell_length_b                   42.764(2)
_cell_length_c                   17.3170(16)
_cell_measurement_reflns_used    8695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.35
_cell_measurement_theta_min      3.04
_cell_volume                     31669(4)
_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. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.793
_diffrn_measured_fraction_theta_max 0.793
_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_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34440
_diffrn_reflns_theta_full        14.98
_diffrn_reflns_theta_max         14.98
_diffrn_reflns_theta_min         0.66
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12352
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0239(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.691
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.1623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3742
_refine_ls_wR_factor_ref         0.3879
_reflns_number_gt                6161
_reflns_number_total             7446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10667h.txt
_cod_data_source_block           lfl9CMC2007
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_inl_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_sg_symbol_H-M      I41/a
_cod_original_formula_sum        'C278 H304 F48 Fe4 N24 O36.50 P8'
_cod_database_code               7016752