Synthesis, Crystal Structures, and Third-Order Nonlinear Optical Properties of a Series of Ferrocenyl Organometallics
Gang Li; Yinglin Song; Hongwei Hou; Linke Li; Yaoting Fan; Yu Zhu; Xiangru Meng; Liwei Mi; Inorganic Chemistry 42 (2003) 913–920; doi:10.1021/ic0258633

data_4313052
_publ_section_title
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 Synthesis, Crystal Structures, and Third-Order Nonlinear Optical
 Properties of a Series of Ferrocenyl Organometallics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              913
_journal_page_last               920
_journal_paper_doi               10.1021/ic0258633
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C27 H28 Fe Hg N4 O7'
_chemical_formula_weight         776.97
_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
_cell_angle_alpha                108.52(3)
_cell_angle_beta                 99.03(3)
_cell_angle_gamma                94.28(3)
_cell_formula_units_Z            2
_cell_length_a                   10.067(2)
_cell_length_b                   10.344(2)
_cell_length_c                   13.959(3)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     1349.2(6)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.8873
_diffrn_measured_fraction_theta_max 0.8873
_diffrn_measurement_device_type  R-axis-IV
_diffrn_measurement_method       'Osillation   frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4551
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    6.275
_exptl_absorpt_correction_T_max  0.3667
_exptl_absorpt_correction_T_min  0.2725
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.929
_refine_diff_density_min         -2.744
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.0057(5)
_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   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1208P)^2^+0.5242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                3963
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258633_s2_2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        1349.1(5)
_cod_database_code               4313052