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_7049576
_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         'C20 H30 Cl Fe N2 P'
_chemical_formula_sum            'C20 H30 Cl Fe N2 P'
_chemical_formula_weight         420.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 106.938(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   11.9843(6)
_cell_length_c                   16.0493(8)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.0
_cell_volume                     2029.11(17)
_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      100(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         1.998
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, cf. Blessing 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       plates
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0025(3)
_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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0322P)^2^+1.6326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5181
_reflns_number_total             6236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00892f2.cif
_cod_data_source_block           g292_mn
_cod_depositor_comments
'Adding full bibliography for 7049574--7049580.cif.'
_cod_database_code               7049576
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              56849