Controllable access to P-functional [3]ferrocenophane and [4]ferrocenophane frameworks.
Weller, Stefan; Schlindwein, Simon H.; Feil, Christoph M.; Kelemen, Zsolt; Buzsáki, Dániel; Nyulászi, László; Isenberg, Stefan; Pietschnig, Rudolf; Nieger, Martin; Gudat, Dietrich; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6236–6247; doi:10.1039/c9dt00892f

data_7049575
_publ_section_title
;
 Controllable access to P-functional [3]ferrocenophane and
 [4]ferrocenophane frameworks.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6236
_journal_page_last               6247
_journal_paper_doi               10.1039/c9dt00892f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C16 H26 Br Fe N2 P Si2'
_chemical_formula_sum            'C16 H26 Br Fe N2 P Si2'
_chemical_formula_weight         469.30
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-24 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   11.9819(9)
_cell_length_c                   28.0180(19)
_cell_measurement_reflns_used    3844
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4037.6(5)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruke Kappa AlexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'fine-focus seasled tube'
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  0.5176
_exptl_absorpt_correction_T_min  0.4011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+3.6012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4839
_reflns_number_total             6187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00892f2.cif
_cod_data_source_block           g148_mn
_cod_depositor_comments
'Adding full bibliography for 7049574--7049580.cif.'
_cod_database_code               7049575
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.508
_shelx_res_checksum              85913