Metal-Ligand Cooperation in H2 Activation with Iron Complexes Bearing Hemilabile Bis(diphenylphosphino)amine Ligands.
Frank, Nicolas; Hanau, Katharina; Langer, Robert; Inorganic chemistry 53 (2014) 11335–11343; doi:10.1021/ic5022164

data_4341251
_publ_section_title
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 Metal-Ligand Cooperation in H2 Activation with Iron Complexes Bearing
 Hemilabile Bis(diphenylphosphino)amine Ligands.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11335
_journal_page_last               11343
_journal_paper_doi               10.1021/ic5022164
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C48 H44 Fe N2 P4'
_chemical_formula_sum            'C48 H44 Fe N2 P4'
_chemical_formula_weight         828.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.367(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3590(8)
_cell_length_b                   10.0045(4)
_cell_length_c                   22.1709(11)
_cell_measurement_temperature    100(2)
_cell_volume                     4072.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57649
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_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker Quest'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+33.2502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                6398
_reflns_number_total             8652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5022164_si_004.cif
_cod_data_source_block           nfm126_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341251--4341253.cif.
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4341251