Bis{<i>N</i>-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}iron(II)
Jiang, Ning; Hou, Juan-Juan; Acta Crystallographica Section E 70 (2014) m274–; doi:10.1107/S160053681401397X

data_2239672
_publ_section_title
;
 Bis{<i>N</i>-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}iron(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m274
_journal_paper_doi               10.1107/S160053681401397X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C6 H12 N O5)2]'
_chemical_formula_moiety         'C12 H24 Fe N2 O10'
_chemical_formula_sum            'C12 H24 Fe N2 O10'
_chemical_formula_weight         412.18
_chemical_name_systematic
Bis{<i>N</i>-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}iron(II)
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.224(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8198(7)
_cell_length_b                   9.0245(7)
_cell_length_c                   12.3533(7)
_cell_measurement_reflns_used    621
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.90
_cell_volume                     782.94(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4000
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.8293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1230
_reflns_number_total             1708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5715sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        782.94(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239672
_cod_database_fobs_code          2239672