Synthesis and reactivity of BINEPINE-based chiral Fe(II) PNP pincer complexes
Christian Schroder-Holzhacker; Nikolaus Gorgas; Berthold Stoger; Karl Kirchner; Monatshefte Fur Chemie 147 (2016) 1023–1030; doi:10.1007/s00706-016-1706-x

data_1548528
_publ_section_title
;
 Synthesis and reactivity of BINEPINE-based chiral Fe(II) PNP pincer
 complexes
;
_journal_name_full               'Monatshefte Fur Chemie'
_journal_page_first              1023
_journal_page_last               1030
_journal_paper_doi               10.1007/s00706-016-1706-x
_journal_volume                  147
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_sum            'C33 H35 Cl2 Fe N3 P2'
_chemical_formula_weight         662.4
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.1896(7)
_cell_length_b                   24.1896(7)
_cell_length_c                   28.4068(17)
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.3
_cell_volume                     16621.9(12)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            219225
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.0587
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.09
_refine_ls_goodness_of_fit_ref   3.50
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    140
_refine_ls_number_parameters     370
_refine_ls_number_reflns         12180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.0405
_refine_ls_shift/su_mean         0.0037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000225F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                8658
_reflns_number_total             12180
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            Monat-Chem-2016-147-1023.cif
_cod_data_source_block           Fe_PNP_BIN_iPr_Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     '-I 4ad'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C33 H35 Cl2 Fe1 N3 P2'
_cod_database_code               1548528