New U- and Y-shaped components for metallosupramolecular assemblies: synthesis and coordination chemistry of 2,6-bis(3-pyridyloxy)pyrazine
McMorran, David A.; Steel, Peter J.; Journal of the Chemical Society, Dalton Transactions  (2002) 3321–; doi:10.1039/b202593k

data_7011650
_publ_section_title
;
 New U- and Y-shaped components for metallosupramolecular assemblies:
 synthesis and coordination chemistry of 2,6-bis(3-pyridyloxy)pyrazine
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3321
_journal_paper_doi               10.1039/b202593k
_journal_year                    2002
_chemical_formula_sum            'C18 H17 B Cu F4 N6 O2.5'
_chemical_formula_weight         507.73
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.96(3)
_cell_angle_beta                 107.60(2)
_cell_angle_gamma                116.67(2)
_cell_formula_units_Z            1
_cell_length_a                   8.211(7)
_cell_length_b                   8.327(7)
_cell_length_c                   9.356(6)
_cell_measurement_temperature    168(2)
_cell_volume                     522.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.6971
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             257
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                2492
_reflns_number_total             3059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202593k.txt
_cod_data_source_block           3dmaaa
_cod_original_cell_volume        522.8(7)
_cod_original_formula_sum        'C18 H17 B Cu F4 N6 O2.50'
_cod_database_code               7011650