Molecular lemmings: strategies to avoid when designing BODIPY ferrocene dyads for dye-sensitized solar cell applications.
Hussein, B. A.; Huynh, J. T.; Prieto, P. L.; Barran, C. P.; Arnold, A. E.; Sarycheva, O. V.; Lough, A. J.; Koivisto, B. D.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4916–4920; doi:10.1039/C8DT00174J

data_7045782
_publ_section_title
;
 Molecular lemmings: strategies to avoid when designing BODIPY ferrocene
 dyads for dye-sensitized solar cell applications.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4916
_journal_page_last               4920
_journal_paper_doi               10.1039/C8DT00174J
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C56 H43 B Cl0.86 F2 I0.14 N2 O P2 Pd'
_chemical_formula_sum            'C56 H43 B Cl0.86 F2 I0.14 N2 O P2 Pd'
_chemical_formula_weight         1025.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.919(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5257(9)
_cell_length_b                   16.4734(13)
_cell_length_c                   14.0859(12)
_cell_measurement_reflns_used    4364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.26
_cell_volume                     2498.2(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         1.548
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+11.2526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3666
_reflns_number_total             5969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00174j2.cif
_cod_data_source_block           d1790_a_sq
_cod_depositor_comments          'Adding full bibliography for 7045782.cif.'
_cod_database_code               7045782
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              80499
_shelx_fab_checksum              30238