Synthesis, Crystal Structures, and Magnetic Properties of Cyanide-Bridged W(V)Mn(III) Anionic Coordination Polymers Containing Divalent Cationic Moieties: Slow Magnetic Relaxations and Spin Crossover Phenomenon.
Yoon, Jung Hee; Lim, Kwang Soo; Ryu, Dae Won; Lee, Woo Ram; Yoon, Sung Won; Suh, Byoung Jin; Hong, Chang Seop; Inorganic chemistry 53 (2014) 10437–10442; doi:10.1021/ic501506s

data_4341137
_publ_section_title
;
 Synthesis, Crystal Structures, and Magnetic Properties of Cyanide-Bridged
 W(V)Mn(III) Anionic Coordination Polymers Containing Divalent Cationic
 Moieties: Slow Magnetic Relaxations and Spin Crossover Phenomenon.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10437
_journal_page_last               10442
_journal_paper_doi               10.1021/ic501506s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C62 H80 Br2 Mn N22 O9 W Zn'
_chemical_formula_weight         1741.46
_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-97
_cell_angle_alpha                89.373(2)
_cell_angle_beta                 89.037(2)
_cell_angle_gamma                84.840(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8160(6)
_cell_length_b                   13.8608(8)
_cell_length_c                   24.5131(15)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.814
_cell_measurement_theta_min      2.453
_cell_volume                     3659.4(4)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.828
_diffrn_measured_fraction_theta_max 0.672
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  0.5567
_exptl_absorpt_correction_T_min  0.3893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1754
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         15718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+3.4886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                14308
_reflns_number_total             15718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501506s_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341137--4341138.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341137