2,6-Di(pyrimidin-4-yl)pyridine Ligands with Nitrogen-Containing Auxiliaries: The Formation of Functionalized Molecular Clefts upon Metal Coordination
J. Frantz Folmer-Andersen; Hassan Aït-Haddou; Vincent M. Lynch; Eric V. Anslyn; Inorganic Chemistry 42 (2003) 8674–8681; doi:10.1021/ic034823b

data_4312789
_publ_section_title
;
 2,6-Di(pyrimidin-4-yl)pyridine Ligands with Nitrogen-Containing
 Auxiliaries: The Formation of Functionalized Molecular Clefts upon Metal
 Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8674
_journal_page_last               8681
_journal_paper_doi               10.1021/ic034823b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C22.5 H31 Cl6 N11 O1.5 Zn2'
_chemical_formula_weight         823.02
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.981(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4262(1)
_cell_length_b                   25.5831(3)
_cell_length_c                   13.5100(2)
_cell_measurement_temperature    153(2)
_cell_volume                     3256.01(7)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13867
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.138
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+2.9330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                6079
_reflns_number_total             7407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034823bsi20030714_065223.cif
_cod_data_source_block           znguan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C22.50 H31 Cl6 N11 O1.50 Zn2'
_cod_database_code               4312789