Ferrocene-quinoxaline Y-shaped chromophores as fascinating second-order NLO building blocks for long lasting highly active SHG polymeric films.
Senthilkumar, Kabali; Thirumoorthy, Krishnan; Dragonetti, Claudia; Marinotto, Daniele; Righetto, Stefania; Colombo, Alessia; Haukka, Matti; Palanisami, Nallasamy; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11939–11943; doi:10.1039/c6dt01590e

data_7039760
_publ_section_title
;
 Ferrocene-quinoxaline Y-shaped chromophores as fascinating second-order
 NLO building blocks for long lasting highly active SHG polymeric films.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11939
_journal_page_last               11943
_journal_paper_doi               10.1039/c6dt01590e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H26 Fe2 N2'
_chemical_formula_sum            'C32 H26 Fe2 N2'
_chemical_formula_weight         550.25
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    120(2)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
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_diffrn_reflns_number            32178
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         77.057
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_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    9.850
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0849P)^2^+1.6794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4703
_reflns_number_total             5084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01590e2.cif
_cod_data_source_block           ksk201
_cod_depositor_comments
'Adding full bibliography for 7039760--7039761.cif.'
_cod_database_code               7039760
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.187
_shelx_res_checksum              8510
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