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_7041090
_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            'C23 H28 Cr Fe N2 O5 P2'
_chemical_formula_weight         582.26
_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                90.47(3)
_cell_angle_beta                 92.30(2)
_cell_angle_gamma                91.95(2)
_cell_formula_units_Z            4
_cell_length_a                   10.762(3)
_cell_length_b                   10.976(4)
_cell_length_c                   22.401(6)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.5
_cell_volume                     2642.3(14)
_computing_cell_refinement       'Crystan-GM(Mac Science)'
_computing_data_collection       'Crystan-GM(Mac Science)'
_computing_data_reduction        'Crystan-GM(Mac Science)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MAC Science MXC k'
_diffrn_measurement_method       \w
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    17.7104
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12633
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         12132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                8618
_reflns_number_total             12132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03729a2.cif
_cod_data_source_block           ishizu05
_cod_depositor_comments
'Adding full bibliography for 7041089--7041093.cif.'
_cod_original_cell_volume        2642.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041090