Tetraguanidino-functionalized phenazine and fluorene dyes: synthesis, optical properties and metal coordination.
Bindewald, Elvira; Lorenz, Roxana; Hübner, Olaf; Brox, Dominik; Herten, Dirk-Peter; Kaifer, Elisabeth; Himmel, Hans-Jörg; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3467–3485; doi:10.1039/c4dt03572k

data_7033780
_publ_section_title
;
 Tetraguanidino-functionalized phenazine and fluorene dyes: synthesis,
 optical properties and metal coordination.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3467
_journal_page_last               3485
_journal_paper_doi               10.1039/c4dt03572k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C68.7 H113.4 Cl19.4 N28 Zn5'
_chemical_formula_weight         2346.25
_chemical_name_systematic
;                                                                               
 ?                                                                              
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-29 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.87(3)
_cell_angle_beta                 104.98(3)
_cell_angle_gamma                108.66(3)
_cell_formula_units_Z            2
_cell_length_a                   17.629(4)
_cell_length_b                   18.298(4)
_cell_length_c                   18.587(4)
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     5456(3)
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45548
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'box shaped'
_exptl_crystal_F_000             2403
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         24658
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0996P)^2^+15.5076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                17936
_reflns_number_total             24658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03572k2.cif
_cod_data_source_block           eb243
_cod_depositor_comments
'Adding full bibliography for 7033775--7033781.cif.'
_cod_original_cell_volume        5455.9(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68.70 H113.40 Cl19.40 N28 Zn5'
_cod_database_code               7033780