Lattice-Dictated Conformers in Bis(pyrazolyl)pyridine-Based Iron(II) Complexes: Mössbauer, NMR, and Magnetic Studies
P. Manikandan; K. Padmakumar; K. R. Justin Thomas; B. Varghese; P. T. Manoharan; Inorganic Chemistry 40 (2001) 6930–6939; doi:10.1021/ic010655g

data_4320775
_publ_section_title
;
 Lattice-Dictated Conformers in Bis(pyrazolyl)pyridine-Based Iron(II)
 Complexes: M\"ossbauer, NMR, and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6930
_journal_page_last               6939
_journal_paper_doi               10.1021/ic010655g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C86 H88 B2 Fe N12'
_chemical_formula_weight         1367.15
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.45(3)
_cell_angle_beta                 91.59(2)
_cell_angle_gamma                94.28(3)
_cell_formula_units_Z            2
_cell_length_a                   11.444(3)
_cell_length_b                   16.799(8)
_cell_length_c                   19.801(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3794(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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  0.8095
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13349
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.252
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1448
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         13346
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_obs          0.0542
_refine_ls_shift/esd_max         -0.224
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.0723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1696
_refine_ls_wR_factor_obs         0.1364
_reflns_number_observed          8032
_reflns_number_total             13346
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010655g_1.cif
_cod_data_source_block           '[FeL2](BPh4)2.2CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.0723P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.0723P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3794.6(24)
_cod_database_code               4320775