Di[2,6-bis(5-phenylpyrazol-3-yl)pyridine]Co(II): an old coordination mode for a novel supramolecular assembly
Scicluna, Todd R.; Fraser, Benjamin H.; Gorham, Nicole T.; MacLellan, Jonathan G.; Massi, Massimiliano; Skelton, Brian W.; St Pierre, Timothy G.; Woodward, Robert C.; CrystEngComm 12 (2010) 3422–; doi:10.1039/c0ce00036a

data_7212750
_publ_section_title
;
 Di[2,6-bis(5-phenylpyrazol-3-yl)pyridine]Co(II): an old coordination mode
 for a novel supramolecular assembly
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3422
_journal_paper_doi               10.1039/c0ce00036a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'C46 H34 Co N10, 4(C23 H17 N5), 2(C H2 Cl2 F6 P)'
_chemical_formula_sum            'C140 H106 Cl4 Co F12 N30 P2'
_chemical_formula_weight         2699.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_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                   26.0796(3)
_cell_length_b                   26.0796(3)
_cell_length_c                   17.9843(5)
_cell_measurement_reflns_used    30904
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      0.41
_cell_volume                     12231.9(4)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Apex KAPPA CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5556
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1540P)^2^+47.5231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2916
_reflns_number_gt                3134
_reflns_number_total             5384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00036a.txt
_cod_data_source_block           fewer
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7212750