Synthesis, coordination behavior and structural features of chiral iron(II) PNP diferrocene complexes
Zirakzadeh, Afrooz -; Karl, Kirchner; Roller, Alexander; Stöger, Berthold; Carvalho, Maria de Deus; Ferreira, Liliana; RSC Adv.  (2016) –; doi:10.1039/C5RA26493F

data_7223951
_publ_section_title
;
 Synthesis, coordination behavior and structural features of chiral
 iron(II) PNP diferrocene complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA26493F
_journal_year                    2016
_chemical_formula_sum            'C48 H43 Cl6 Fe3 N P2'
_chemical_formula_weight         1076.02
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-25 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1961(5)
_cell_length_b                   18.5027(10)
_cell_length_c                   14.0562(8)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.2
_cell_volume                     2378.2(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44762
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.139
_diffrn_reflns_theta_min         1.826
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       rod
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.645
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 5623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         13983
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0276P)^2^+0.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.943
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.995
_reflns_number_gt                12641
_reflns_number_total             13983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra26493f2.cif
_cod_data_source_block           dichloride
_cod_database_code               7223951
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2014/6
_shelx_res_checksum              39509