Synthesis and Properties of Iron(II) and Manganese(II) Complexes Derived from a Topologically Constrained Pentadentate Ligand
Simon Collinson; Nathaniel W. Alcock; Ahasuya Raghunathan; Pawan K. Kahol; Daryle H. Busch; Inorganic Chemistry 39 (2000) 757–764; doi:10.1021/ic981410f

data_4300002
_publ_section_title
;
Synthesis and Properties of Iron(II) and Manganese(II) Complexes Derived
from a Topologically Constrained Pentadentate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              757
_journal_page_last               764
_journal_paper_doi               10.1021/ic981410f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C21 H29 Cl F6 Mn N5 P'
_chemical_formula_weight         586.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.074(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.745(2)
_cell_length_b                   22.786(4)
_cell_length_c                   14.639(4)
_cell_measurement_reflns_used    5242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2494.6(10)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9878
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_obs          0.0616
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+5.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1515
_refine_ls_wR_factor_obs         0.1337
_reflns_number_observed          3311
_reflns_number_total             4306
_reflns_observed_criterion       >2sigma(I)
_cod_original_cell_volume        2494.3(10)
_cod_database_code               4300002