The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn)
Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R.; Acta Crystallographica Section C 73 (2017) 442–446; doi:10.1107/S2053229617006738

data_2020770
_publ_section_title
;
 The first-row transition-metal series of tris(ethylenediamine) diacetate
 complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and
 Zn)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              442
_journal_page_last               446
_journal_paper_doi               10.1107/S2053229617006738
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Fe (C2 H8 N2)3] (C2 H3 O2)2'
_chemical_formula_moiety         'C6 H24 N6 Fe 2+, 2(C2 H3 O2 -)'
_chemical_formula_sum            'C10 H30 Fe N6 O4'
_chemical_formula_weight         354.25
_chemical_name_systematic
;
Tris(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')iron(II) diacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.423(5)
_cell_angle_beta                 86.074(4)
_cell_angle_gamma                75.628(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3426(9)
_cell_length_b                   9.1332(10)
_cell_length_c                   12.8165(14)
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      6.54
_cell_volume                     891.19(17)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_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            11719
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.40
_diffrn_reflns_theta_min         6.54
_exptl_absorpt_coefficient_mu    6.996
_exptl_absorpt_correction_T_max  0.4409
_exptl_absorpt_correction_T_min  0.3351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.0020(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.4027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2950
_reflns_number_total             3214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3135sup1.cif
_cod_data_source_block           umd815
_cod_database_code               2020770
_cod_database_fobs_code 2020770