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_7009746
_publ_contact_author
; 
 Dr ERT TIEKINK, 
 Department of Chemistry, 
 The University of Adelaide, 
 AUSTRALIA 5005 
;
_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            'C34 H30 Fe N10 O8 P2'
_chemical_formula_weight         824.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jun  1 15:26:05 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.129(3)
_cell_length_b                   13.699(3)
_cell_length_c                   11.239(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      30.8
_cell_volume                     1712.4(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01607
_diffrn_orient_matrix_UB_12      0.05218
_diffrn_orient_matrix_UB_13      -0.05959
_diffrn_orient_matrix_UB_21      -0.00267
_diffrn_orient_matrix_UB_22      -0.04985
_diffrn_orient_matrix_UB_23      -0.06504
_diffrn_orient_matrix_UB_31      -0.08842
_diffrn_orient_matrix_UB_32      0.01099
_diffrn_orient_matrix_UB_33      -0.01209
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4470
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -2.91
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       multifaceted
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.0360
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0540
_reflns_number_observed          2496
_reflns_number_total             4264
_reflns_observed_criterion       I>3.0sigma(I)
_cod_data_source_file            b003299i.txt
_cod_data_source_block           ertfe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 43 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1712.4(7)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C34 H30 Fe N10 O8 P2 '
_cod_database_code               7009746