Polynuclear Carboxylato-Bridged Iron(II) Clusters: Synthesis, Structure, and Host-Guest Chemistry
Sanjay K. Mandal; Victor G. Young; Lawrence Que; Inorganic Chemistry 39 (2000) 1831–1833; doi:10.1021/ic9912676

data_4320875
_publ_section_title
;
 Polynuclear Carboxylato-Bridged Iron(II) Clusters: Synthesis, Structure,
 and Host-Guest Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1831
_journal_page_last               1833
_journal_paper_doi               10.1021/ic9912676
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'Dr. S. Mandal / Prof. L. Que'
_chemical_formula_sum            'C48 H51 Fe3 N9 O12'
_chemical_formula_weight         1113.53
_chemical_name_common            96018
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.234(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4347(9)
_cell_length_b                   9.4689(4)
_cell_length_c                   49.145(2)
_cell_measurement_temperature    173(2)
_cell_volume                     10859.8(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            27308
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.50406
_exptl_absorpt_correction_T_min  0.48190
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.000109(15)
_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   1.181
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_restrained_S_obs      1.215
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+36.2348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_obs         0.1085
_reflns_number_observed          8437
_reflns_number_total             9446
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9912676.cif
_cod_data_source_block           96018
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+36.2348P] 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^)+(0.0277P)^2^+36.2348P] 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        10859.9(8)
_cod_database_code               4320875