Syntheses, characterization and second-order nonlinear optical behavior of new ferrocenyl-terminated phenylethenyl oligomers with a pendant nitro group
Jose A. Mata; Eduardo Peris; Inge Asselberghs; Roel Van Boxel; André Persoons; New J. Chem. 25 (2001) 299–304; doi:10.1039/b007411j

data_7051040
_publ_contact_author
;      Dr. Eduardo Peris

 Departament de Quimica Inorganica i Organica, Universitat Jaume I Campus
de Riu Sec,      Box 224, Castell, Spain
;
_publ_section_title
;
 Syntheses, characterization and second-order nonlinear optical
 behavior of new ferrocenyl-terminated phenylethenyl oligomers with a
 pendant nitro group
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              299
_journal_page_last               304
_journal_paper_doi               10.1039/b007411j
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         Fc-=-Ph-NO2
_chemical_formula_sum            'C18 H15 Fe N O2'
_chemical_formula_weight         333.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.223(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0285(13)
_cell_length_b                   10.6208(7)
_cell_length_c                   7.7084(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1460.81(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9051
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.970313
_exptl_absorpt_correction_T_min  0.812292
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.1211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1982
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007411j.txt
_cod_data_source_block           str54m
_cod_depositor_comments
;
 Removing the '_publ_contact_lette' data item since it has a misspelt
 data name and does not hold important data.

 Antanas Vaitkus,
 2017-03-02

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051040