[<i>N</i>,<i>N</i>'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1‒)-2κ^2^<i>N</i>,<i>N</i>']-μ~2~-chlorido-1:2κ^2^<i>Cl</i>:<i>Cl</i>-chlorido-2κ<i>Cl</i>-bis(1,2-dimethoxyethane-1κ^2^<i>O</i>,<i>O</i>')iron(II)lithium
Grubba, Rafał; Ponikiewski, Łukasz; Tomorowicz, Łukasz; Pikies, Jerzy; Acta Crystallographica Section E 66 (2010) m707–; doi:10.1107/S1600536810018222

data_2226208
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1--)-2\k^2^<i>N</i>,<i>N</i>']-\m~2~-chlorido-1:2\k^2^<i>Cl</i>:<i>Cl</i>-chlorido-2\k<i>Cl</i>-bis(1,2-dimethoxyethane-1\k^2^<i>O</i>,<i>O</i>')iron(II)lithium
;
_journal_coeditor_code           KP2260
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m707
_journal_paper_doi               10.1107/S1600536810018222
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe Li (C29 H41 N2) Cl2 (C4 H10 O2)2]'
_chemical_formula_moiety         'C37 H61 Cl2 Fe Li N2 O4'
_chemical_formula_sum            'C37 H61 Cl2 Fe Li N2 O4'
_chemical_formula_weight         731.57
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1-)-
2\k^2^<i>N</i>,<i>N</i>']-\m~2~-chlorido-1:2\k^2^<i>Cl</i>:<i>Cl</i>-
chlorido-2\k<i>Cl</i>-bis(1,2-dimethoxyethane-
1\k^2^<i>O</i>,<i>O</i>')iron(II)lithium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.962(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1467(5)
_cell_length_b                   19.8186(10)
_cell_length_c                   20.6289(11)
_cell_measurement_reflns_used    13275
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.772
_cell_measurement_theta_min      2.2844
_cell_volume                     4007.7(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 1997)'
_computing_data_collection       'X-AREA (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX32 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire2 (large Be window)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23717
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                4320
_reflns_number_total             7045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2260.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2226208
_cod_database_fobs_code          2226208