1,1''Bis'(n'benzotriazolyl) ferrocenecarboxamide: Precursor for synthesis of 1,1''bis'ferrocenoyl esters and thioesters
Didem Ardali; Kamuran Gorgun; Deniz Hur; Inorganica Chimica Acta  (2014) 353–359; doi:10.1016/j.ica.2013.09.005

data_1543614
_publ_section_title
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 1,1''Bis'(n'benzotriazolyl) ferrocenecarboxamide: Precursor for synthesis
 of 1,1''bis'ferrocenoyl esters and thioesters
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_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              353
_journal_page_last               359
_journal_paper_doi               10.1016/j.ica.2013.09.005
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C24 H18 Fe O4 '
_chemical_formula_sum            'C24 H18 Fe O4'
_chemical_formula_weight         426.23
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.33860(10)
_cell_length_b                   10.88280(10)
_cell_length_c                   16.3217(2)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.26
_cell_volume                     1831.43(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16693
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.8894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                3968
_reflns_number_total             4596
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2014-409B-353-359.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.005' was
changed to '10.1016/j.ica.2013.09.005'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1543614