[3]Ferrocenophanes with the bisphosphanotetryl bridge: inorganic rings on the way to tetrylenes.
Kargin, Denis; Kelemen, Zsolt; Krekić, Kristijan; Maurer, Martin; Bruhn, Clemens; Nyulászi, László; Pietschnig, Rudolf; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2180–2189; doi:10.1039/c5dt03107a

data_7036984
_publ_section_title
;
 [3]Ferrocenophanes with the bisphosphanotetryl bridge: inorganic rings on
 the way to tetrylenes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2180
_journal_page_last               2189
_journal_paper_doi               10.1039/c5dt03107a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C18 H26 Cl2 Fe P2 Si'
_chemical_formula_sum            'C18 H26 Cl2 Fe P2 Si'
_chemical_formula_weight         459.17
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
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_cell_angle_beta                 99.201(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   16.7560(14)
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_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      1.65
_cell_volume                     2147.7(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      ' 148 frames, detector distance = 138 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_laue_measured_fraction_full 0.954
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10922
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.948
_diffrn_reflns_theta_min         2.059
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.155
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_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_diff_density_max         0.271
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0389P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3203
_reflns_number_total             3709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03107a2.cif
_cod_data_source_block           i1198
_cod_depositor_comments
'Adding full bibliography for 7036984--7036987.cif.'
_cod_database_code               7036984
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.802
_shelxl_version_number           2014-1
_shelx_res_checksum              41231