Self-assembly of transition metal ion complexes of a hybrid pyrazine-terpyridine ligand.
Stefankiewicz, Artur R.; Wałęsa-Chorab, Monika; Harrowfield, Jack; Kubicki, Maciej; Hnatejko, Zbigniew; Korabik, Maria; Patroniak, Violetta; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1743–1751; doi:10.1039/c2dt31982a

data_7022205
_publ_section_title
;
 Self-assembly of transition metal ion complexes of a hybrid
 pyrazine-terpyridine ligand.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1743
_journal_page_last               1751
_journal_paper_doi               10.1039/c2dt31982a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H44 F2 Fe2 N16 O, B F4, 1.5(O)'
_chemical_formula_sum            'C68 H44 B2 F10 Fe2 N16 O2.5'
_chemical_formula_weight         1448.51
_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                 112.636(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.264(4)
_cell_length_b                   24.8297(19)
_cell_length_c                   21.8128(16)
_cell_measurement_reflns_used    6707
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      88.5483
_cell_measurement_theta_min      2.8476
_cell_volume                     13629(3)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68141
_diffrn_reflns_theta_full        63.15
_diffrn_reflns_theta_max         63.15
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4 (release 09-12-2010 CrysAlis171 .NET)
(compiled Dec 9 2010,10:47:41)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         10678
_refine_ls_number_restraints     598
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2218
_refine_ls_R_factor_gt           0.0936
_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^)+(0.1200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2651
_reflns_number_gt                3811
_reflns_number_total             10678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31982a.txt
_cod_data_source_block           2
_cod_depositor_comments
;

2018-03-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C136 H88 B4 F20 Fe4 N32 O5'
_cod_original_formula_weight         2897.02
_cod_original_formula_moiety         '2(C68 H44 F2 Fe2 N16 O), 4(B F4), 3(O)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        13629(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7022205