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_4304556
_publ_contact_author_address
;Department of Chemistry
Texas A&M University
P.O. Box 30012
College Station, TX 
77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (+1)979-845-7177
_publ_contact_author_name        'Kim R. Dunbar'
_publ_contact_author_phone       (+1)979-845-5235
_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         'C86 H78 Cl4 N4 P6 Co2 Mn2 4(C H2 Cl2)'
_chemical_formula_sum            'C90 H86 Cl12 Co2 Mn2 N4 P6'
_chemical_formula_weight         2062.59
_chemical_name_common            FK019
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.129(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.079(3)
_cell_length_b                   16.444(4)
_cell_length_c                   19.995(5)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.411
_cell_measurement_theta_min      2.377
_cell_volume                     4629.1(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       '\w 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  0.1465
_diffrn_reflns_av_sigmaI/netI    0.1727
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45463
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7995
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03  (Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10446
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                5398
_reflns_number_total             10446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702084e-file002.cif
_cod_data_source_block           FK019M.CIF
_cod_original_cell_volume        4629(8)
_cod_database_code               4304556