Synthesis of new dipyridinylamine and dipyridinylmethane ligands and their coordination chemistry with Mg(ii) and Zn(ii)
Zheng, Zhanjiang; Elmkaddem, Mohammed Kamal; Fischmeister, Cédric; Roisnel, Thierry; Thomas, Christophe M.; Carpentier, Jean-François; Renaud, Jean-Luc; New Journal of Chemistry 32 (2008) 2150–; doi:10.1039/b807258b

data_7052015
_publ_section_title
;
 Synthesis of new dipyridinylamine and dipyridinylmethane ligands and
 their coordination chemistry with Mg(ii) and Zn(ii)
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2150
_journal_paper_doi               10.1039/b807258b
_journal_volume                  32
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H53 N3'
_chemical_formula_sum            'C40 H53 N3'
_chemical_formula_weight         575.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-09-07T18:18:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.069(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0788(16)
_cell_length_b                   16.3324(17)
_cell_length_c                   14.8509(17)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.78
_cell_measurement_wavelength     0.71073
_cell_volume                     3372.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34835
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.2331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                4676
_reflns_number_total             7758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807258b.txt
_cod_data_source_block           job3
_cod_original_cell_volume        3372.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7052015