Structures and spectra of bis-tripodal iron(II) chelates, [FeL2]2+, where L = tris(pyrazol-1-yl)methane, tris(pyridin-2-yl)methane, bis(pyrazol-1-yl)(pyridin-2-yl)methane and tris(pyridin-2-yl)phosphine oxide. Magnetism and spin crossover in the (pz)3CH case
Anderson, Peter A.; Astley, Timothy; Hitchman, Michael A.; Keene, F. Richard; Moubaraki, Boujemaa; Murray, Keith S.; Skelton, Brian W.; Tiekink, Edward R. T.; Toftlund, Hans; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2000) 3505–; doi:10.1039/b003299i

data_7009744
_publ_section_title
;
 Structures and spectra of bis-tripodal iron(II) chelates, [FeL2]2+,
 where L&#x2005;=&#x2005;tris(pyrazol-1-yl)methane,
 tris(pyridin-2-yl)methane, bis(pyrazol-1-yl)(pyridin-2-yl)methane and
 tris(pyridin-2-yl)phosphine oxide. Magnetism and spin crossover in the
 (pz)3CH case
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3505
_journal_paper_doi               10.1039/b003299i
_journal_year                    2000
_chemical_formula_sum            'C20 H20 Fe N14 O6'
_chemical_formula_weight         608.32
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.21(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.739(4)
_cell_length_b                   9.9690(10)
_cell_length_c                   16.321(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      2.04
_cell_volume                     1220.6(7)
_computing_cell_refinement       'Enraf-Nonius software'
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 CAD4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3536
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    .688
_exptl_absorpt_correction_T_max  .884
_exptl_absorpt_correction_T_min  .813
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb                 
;
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             624
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .2
_refine_diff_density_max         .46
_refine_diff_density_min         -.38
_refine_ls_goodness_of_fit_all   1.421
_refine_ls_goodness_of_fit_ref   1.586
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .033
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .050
_refine_ls_wR_factor_ref         .045
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -13
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                2354
_reflns_number_observed          2354
_reflns_number_total             3536
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b003299i.txt
_cod_data_source_block           fepz3
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C20 H20 Fe1 N14 O6'
_cod_database_code               7009744