Neutral-ligand complexes of bis(imino)pyridine iron: synthesis, structure, and spectroscopy.
Bart, Suzanne C.; Lobkovsky, Emil; Bill, Eckhard; Wieghardt, Karl; Chirik, Paul J.; Inorganic chemistry 46 (2007) 7055–7063; doi:10.1021/ic700869h

data_4339849
_publ_section_title
;
 Neutral-ligand complexes of bis(imino)pyridine iron: synthesis,
 structure, and spectroscopy.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7055
_journal_page_last               7063
_journal_paper_doi               10.1021/ic700869h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C39 H55 Fe N5 P'
_chemical_formula_weight         680.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 106.022(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7178(12)
_cell_length_b                   10.6162(7)
_cell_length_c                   19.2890(11)
_cell_measurement_reflns_used    8427
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.62
_cell_volume                     3684.1(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76350
_diffrn_reflns_theta_full        34.69
_diffrn_reflns_theta_max         34.69
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   'semiempirical by SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.528
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_refine_ls_number_reflns         15789
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_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.793
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                11344
_reflns_number_total             15789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700869h-file005.cif
_cod_data_source_block           scb25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4339849