A Family of Cyanide-Bridged Molecular Squares: Structural and Magnetic Properties of [{MIICl2}2{CoII(triphos)(CN)2}2].xCH2Cl2, M = Mn, Fe, Co, Ni, Zn
Ferdi Karadas; Eric J. Schelter; Michael Shatruk; Andrey V. Prosvirin; John Bacsa; Dmitry Smirnov; Andrew Ozarowski; J. Krzystek; Joshua Telser; Kim R. Dunbar; Inorganic Chemistry 47 (2008) 2074–2082; doi:10.1021/ic702084e

data_4304558
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Kim Dunbar'
_publ_contact_author_phone       (979)8621485
_publ_section_title
;
A Family of Cyanide-Bridged Molecular Squares: Structural and Magnetic
Properties of [{MIICl2}2{CoII(triphos)(CN)2}2].xCH2Cl2, M = Mn, Fe, Co,
Ni, Zn
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2074
_journal_page_last               2082
_journal_paper_doi               10.1021/ic702084e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
;
[{(Co ) (Cl)2 -(CN)2-Co (triphos)2}2],  4(ClCH2Cl)
;
_chemical_formula_sum            'C90 H86 Cl12 Co4 N4 P6'
_chemical_formula_weight         2070.57
_chemical_name_common            'Cobalt square'
_chemical_name_systematic
; 
 cyclo(bis(dichlorocobalt(II)bis(\m~2~-cyano)(1,1,1-tris(diphenylphosphi
 nomethyl)ethane)dicobalt(II)) dichloromethane solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'October 1 2004'
_audit_creation_method
;
SHELXL-97, PLATON, and text editor.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.013(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.115(8)
_cell_length_b                   16.437(9)
_cell_length_c                   19.754(11)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.08
_cell_measurement_theta_min      2.40
_cell_volume                     4583(4)
_computing_cell_refinement       'SAINT V6.32 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34702
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.7353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03  (Bruker 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4816
_reflns_number_total             10213
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic702084e-file004.cif
_cod_data_source_block           FK017
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4583(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4304558