Formation of unusual molecular rectangles and squares containing low spin and high spin Co(ii) and Fe(ii) centers
Shuvaev, Konstantin V.; Dawe, Louise N.; Thompson, Laurence K.; Dalton Transactions 39 (2010) 4768–; doi:10.1039/b915595c

data_7024348
_publ_section_title
;
 Formation of unusual molecular rectangles and squares containing low spin
 and high spin Co(ii) and Fe(ii) centers
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4768
_journal_paper_doi               10.1039/b915595c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'[(C15 H14 S N6)2 (C15 H15 S N6)2 Co4] (C F3 S O3)2 (H2 O)5.8'
_chemical_formula_sum            'C62 H69.6 Co4 F6 N24 O11.8 S6'
_chemical_formula_weight         1881.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.404(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.950(3)
_cell_length_b                   27.769(6)
_cell_length_c                   13.903(3)
_cell_measurement_reflns_used    17601
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9251
_cell_measurement_theta_min      2.5033
_cell_volume                     4487.9(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20154
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1470P)^2^+14.1008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3221
_reflns_number_gt                7285
_reflns_number_total             9406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915595c.txt
_cod_data_source_block           Compound2-Not-Squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4487.9(16)
_cod_original_formula_sum        'C62 H69.60 Co4 F6 N24 O11.80 S6'
_cod_database_code               7024348