Synthesis, structure and spectral and electrochemical properties of 3-pyrrolyl BODIPY-metal dipyrrin complexes.
Lakshmi, V.; Lee, Way-Zen; Ravikanth, M.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16006–16014; doi:10.1039/c4dt01970a

data_7032206
_publ_section_title
;
 Synthesis, structure and spectral and electrochemical properties of
 3-pyrrolyl BODIPY-metal dipyrrin complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16006
_journal_page_last               16014
_journal_paper_doi               10.1039/c4dt01970a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C33 H26 B F2 N5 O2 Pd, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C33.5 H27 B Cl F2 N5 O2 Pd'
_chemical_formula_weight         722.26
_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                 100.405(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2813(18)
_cell_length_b                   27.766(4)
_cell_length_c                   8.8018(14)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.132
_cell_measurement_theta_min      2.455
_cell_volume                     3192.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0877
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20256
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2003'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                2697
_reflns_number_total             5698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01970a2.cif
_cod_data_source_block           a16104
_cod_depositor_comments          'Adding full bibliography for 7032206.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7032206