Iron(II) and cobalt(II) complexes of tris-azinyl analogues of 2,2':6',2''-terpyridine.
Cook, Laurence J Kershaw; Tuna, Floriana; Halcrow, Malcolm A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2254–2265; doi:10.1039/c2dt31736b

data_7022111
_publ_section_title
;
 Iron(II) and cobalt(II) complexes of tris-azinyl analogues of
 2,2':6',2''-terpyridine.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2254
_journal_page_last               2265
_journal_paper_doi               10.1039/c2dt31736b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C26 H18 Co N10, 2[B F4]'
_chemical_formula_sum            'C26 H18 B2 Co F8 N10'
_chemical_formula_weight         703.05
_chemical_name_common
;Bis(2,6-bis(pyrimidin-4-yl)pyridine)cobalt(ii)
ditetrafluoroborate
;
_chemical_name_systematic
;
Bis(2,6-bis(pyrimidin-4-yl)pyridine]cobalt(II) ditetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 98.816(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.672(4)
_cell_length_b                   10.146(2)
_cell_length_c                   15.074(3)
_cell_measurement_reflns_used    54457
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      2.43
_cell_volume                     2822.0(10)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54457
_diffrn_reflns_theta_full        31.05
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8904
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                6803
_reflns_number_total             8904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31736b.txt
_cod_data_source_block           lkc046
_cod_original_cell_volume        2821.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022111