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_7212749
_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, 6(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C64 H70 Co F12 N10 O6 P2'
_chemical_formula_weight         1424.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-10-31T15:46:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5637(5)
_cell_length_b                   23.2693(6)
_cell_length_c                   17.8248(4)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1946
_cell_measurement_theta_min      3.4949
_cell_volume                     7283.7(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0362687306
_diffrn_orient_matrix_UB_12      -0.0126585444
_diffrn_orient_matrix_UB_13      0.0065459675
_diffrn_orient_matrix_UB_21      0.008965247
_diffrn_orient_matrix_UB_22      0.021812188
_diffrn_orient_matrix_UB_23      0.026505349
_diffrn_orient_matrix_UB_31      -0.0153798036
_diffrn_orient_matrix_UB_32      -0.0171098447
_diffrn_orient_matrix_UB_33      0.02898758
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68411
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         16569
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.2357
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1092P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                4948
_reflns_number_total             16569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00036a.txt
_cod_data_source_block           mxm5
_cod_original_sg_symbol_Hall     -p_2yn
_cod_database_code               7212749