2-Picolinoylpyrrole: A New Entry to Metal-complexing Agent
Ono, Yuki; Furuta, Hiroyuki; Chemistry Letters 35 (2006) 750–; doi:10.1246/cl.2006.750

data_8000127
_publ_section_title
;
 2-Picolinoylpyrrole: A New Entry to Metal-complexing Agent
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              750
_journal_paper_doi               10.1246/cl.2006.750
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C20 H14 N4 O2 Pd '
_chemical_formula_sum            'C20 H14 N4 O2 Pd'
_chemical_formula_weight         448.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.296(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7254(6)
_cell_length_b                   13.6383(10)
_cell_length_c                   8.3111(6)
_cell_measurement_temperature    293
_cell_volume                     864.17(11)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9188
_diffrn_measured_fraction_theta_max 0.9188
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13908
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1901
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 3.0000\s(Fo^2^) + 0.1000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                1889
_reflns_number_total             2525
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-750sup1.cif
_cod_data_source_block           '_Pd(PicPyr)2'
_cod_original_formula_sum        'C20 H14 N4 O2 Pd '
_cod_database_code               8000127