Development of bio-inspired chelates with hydrogen bond donors: synthesis and structure of monomeric metal acetate complexes with intramolecular hydrogen bondsBased on the presentation given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The Netherlands.
Zart, Matthew K.; Sorrell, Thomas N.; Powell, Douglas; Borovik, A. S.; Dalton Transactions  (2003) 1986–; doi:10.1039/b210794p

data_7012407
_publ_section_title
;
 Development of bio-inspired chelates with hydrogen bond donors:
 synthesis and structure of monomeric metal acetate complexes with
 intramolecular hydrogen bondsBased on the presentation given at Dalton
 Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The
 Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1986
_journal_paper_doi               10.1039/b210794p
_journal_year                    2003
_chemical_formula_moiety         '(K1) 1+, (C17 H34 Fe1 N5 O4) 1-'
_chemical_formula_sum            'C17 H34 Fe K N5 O4'
_chemical_formula_weight         467.44
_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           SHELXL-97
_cell_angle_alpha                70.427(2)
_cell_angle_beta                 74.547(2)
_cell_angle_gamma                70.066(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4396(6)
_cell_length_b                   15.1673(9)
_cell_length_c                   17.0455(10)
_cell_measurement_reflns_used    8136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.21
_cell_volume                     2355.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_method       '\w scan frames'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19279
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -0.17
_diffrn_standards_number         237
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         12406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+3.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                10250
_reflns_number_total             12406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210794p.txt
_cod_data_source_block           02078m
_cod_database_code               7012407