Pyridylpyrrolides as alternatives to cyclometalated phenylpyridine ligands: synthesis and characterization of luminescent zinc and boron pyridylpyrrolide complexes.
Klappa, Jamie J.; Geers, Sarah A.; Schmidtke, Sarah J.; MacManus-Spencer, Laura A; McNeill, Kristopher; Dalton transactions (Cambridge, England : 2003)  (2004) 883–891; doi:10.1039/b315523d

data_7013863
_publ_section_title
;
 Pyridylpyrrolides as alternatives to cyclometalated phenylpyridine
 ligands: synthesis and characterization of luminescent zinc and boron
 pyridylpyrrolide complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              883
_journal_page_last               891
_journal_paper_doi               10.1039/b315523d
_journal_year                    2004
_chemical_formula_moiety         '0.66(C34 H46 N4 Zn), 0.34(C34 H48 N4)'
_chemical_formula_sum            'C34 H46.68 N4 Zn0.66'
_chemical_formula_weight         554.58
_chemical_name_common            9
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6415(14)
_cell_length_b                   10.8583(15)
_cell_length_c                   27.459(4)
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    173(2)
_cell_volume                     3170.3(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26294
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.778914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+7.5993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                4471
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315523d.txt
_cod_data_source_block           '#4'
_cod_original_cell_volume        3170.3(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013863