NLO-active Y-shaped ferrocene conjugated imidazole chromophores as precursors for SHG polymeric films.
Prabu, Selvam; David, Ezhumalai; Viswanathan, Thamodharan; Thirumoorthy, Krishnan; Panda, Tamas; Dragonetti, Claudia; Colombo, Alessia; Marinotto, Daniele; Righetto, Stefania; Roberto, Dominique; Palanisami, Nallasamy; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1854–1863; doi:10.1039/c9dt03637g

data_7703667
_publ_section_title
;
 NLO-active Y-shaped ferrocene conjugated imidazole chromophores as
 precursors for SHG polymeric films.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1854
_journal_page_last               1863
_journal_paper_doi               10.1039/c9dt03637g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H27 Fe2 N3, C H4 O'
_chemical_formula_sum            'C35 H32 Fe2 N3 O'
_chemical_formula_weight         622.34
_chemical_name_common            smp_09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-12-06
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_audit_update_record
;
2019-12-26 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.827(2)
_cell_length_b                   11.6814(10)
_cell_length_c                   22.747(2)
_cell_measurement_reflns_used    7362
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      1.79
_cell_volume                     5799.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45309
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                3255
_reflns_number_total             7362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03637g2.cif
_cod_data_source_block           smp_09
_cod_database_code               7703667
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H24 of C24, H22 of C22, H26 of C26, H23 of C23, H27 of C27, H28 of C28, H19
  of C19, H20 of C20, H21 of C21, H16 of C16, H18 of C18, H14 of C14, H17 of
  C17, H32 of C32, H3 of N3, H33 of C33, H7 of C7, H34 of C34, H6 of C6, H11 of
  C11, H12 of C12, H15 of C15, H29 of C29, H4 of C4, H30 of C30, H31 of C31,
  H3A of C3
 At 1.5 times of:
  {H13A,H13B,H13C} of C136, H1 of O1
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C32(H32), C33(H33), C34(H34), C6(H6), C7(H7), C11(H11), C12(H12),
 C15(H15), C16(H16), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31), C3(H3A), C4(H4)
2.b Idealised Me refined as rotating group:
 C136(H13A,H13B,H13C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;