Synthesis of electroactive multinuclear dipyrrinato complexes and Fe(iii) assisted formation of α-alkoxy substituted 5-ferrocenyldipyrromethenes.
Gupta, Rakesh Kumar; Pandey, Rampal; Sharma, Sanjeev; Pandey, Daya Shankar; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8556–8566; doi:10.1039/c2dt30212h

data_7019343
_publ_section_title
;
 Synthesis of electroactive multinuclear dipyrrinato complexes and Fe(iii)
 assisted formation of \a-alkoxy substituted 5-ferrocenyldipyrromethenes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8556
_journal_page_last               8566
_journal_paper_doi               10.1039/c2dt30212h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C20 H18 Fe N2 O'
_chemical_formula_sum            'C20 H18 Fe N2 O'
_chemical_formula_weight         358.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.022(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2824(7)
_cell_length_b                   10.4313(9)
_cell_length_c                   18.7779(18)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.330
_cell_measurement_theta_min      3.874
_cell_volume                     1592.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.866
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.433(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0315P)^2^+0.5704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3406
_reflns_number_total             3790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30212h.txt
_cod_data_source_block           5
_cod_original_cell_volume        1592.4(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7019343