Synthesis and coordination chemistry of (PNEt2)2-bridged [2]ferrocenophanes.
Maeno, Yuki; Ishizu, Yuko; Kubo, Kazuyuki; Kume, Shoko; Mizuta, Tsutomu; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19034–19044; doi:10.1039/c6dt03729a

data_7041089
_publ_section_title
;
 Synthesis and coordination chemistry of (PNEt2)2-bridged
 [2]ferrocenophanes.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19034
_journal_page_last               19044
_journal_paper_doi               10.1039/c6dt03729a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C18 H28 Fe N2 P2'
_chemical_formula_weight         390.21
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                83.5420(10)
_cell_angle_beta                 78.2290(10)
_cell_angle_gamma                67.9250(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9770(2)
_cell_length_b                   12.9930(2)
_cell_length_c                   16.5390(3)
_cell_measurement_reflns_used    16255
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1943.50(6)
_computing_cell_refinement       'HKL (Otwinowski, 1997)'
_computing_data_collection       'HKL (Otwinowski, 1997)'
_computing_data_reduction        'HKL (Otwinowski, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Mac Science DIP2030 Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8512
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7617
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Original Program by Inoue(Mac Science)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.117
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0146(4)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+2.6784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                7950
_reflns_number_total             8512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03729a2.cif
_cod_data_source_block           ishizu04
_cod_depositor_comments
'Adding full bibliography for 7041089--7041093.cif.'
_cod_original_cell_volume        1943.51(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041089