Crystal Structures and Magnetic Properties of Two Low-Dimensional Materials Constructed from [MnIII(salen)H2O]+ and [M(CN)8]3-/4- (M = Mo or W) Precursors
Paweł Przychodzeń; Krzysztof Lewiński; Maria Bałanda; Robert Pełka; Michał Rams; Tadeusz Wasiutyński; Carine Guyard-Duhayon; Barbara Sieklucka; Inorganic Chemistry 43 (2004) 2967–2974; doi:10.1021/ic035464n

data_4310941
_publ_contact_author_address
;
Faculty of Chemistry, Jagiellonian University,
Ingardena 3, 
30-060 Krakow, Poland
;
_publ_contact_author_email       siekluck@chemia.uj.edu.pl
_publ_contact_author_fax         '48 12 634 05 15'
_publ_contact_author_name        'Barbara Sieklucka'
_publ_contact_author_phone       '48 12 633 63 77'
_publ_section_title
;
 Crystal Structures and Magnetic Properties of Two Low-Dimensional
 Materials Constructed from [MnIII(salen)H2O]+ and [M(CN)8]3-/4- (M = Mo
 or W) Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2967
_journal_page_last               2974
_journal_paper_doi               10.1021/ic035464n
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety
;
 (C56 H44 Mo1 Mn3 N14 O7 1-), (C16 H18 Mn1 N2 O4 1+)2, 
  0.5(Cl1 O4 1-), 4.5(H2 O1), 0.5(O1 H1 1-)
;
_chemical_formula_sum            'C88 H89.5 Cl0.5 Mn5 Mo N18 O22'
_chemical_formula_weight         2139.59
_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
_audit_creation_date             03-18-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                94.79(2)
_cell_angle_beta                 119.23(1)
_cell_angle_gamma                107.861(16)
_cell_formula_units_Z            2
_cell_length_a                   18.428(4)
_cell_length_b                   18.521(3)
_cell_length_c                   18.567(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      4.6
_cell_volume                     5052(2)
_computing_cell_refinement
; 
Dirax/lsq (Duisenberg & Schreurs, 1989-2000)
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
EvalCCD (Duisenberg & Schreurs 1990-2000)
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44953
_diffrn_reflns_theta_full        20.693
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.204
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
 DIFABS (Walker & Stuart, 1983) 
;
_exptl_crystal_colour            ' dark '
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2151.000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.25
_refine_diff_density_min         -2.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0825
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         12795
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.015762
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 1.68 1.35 1.14 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1470
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0954
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -24
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12795
_reflns_number_total             22105
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic035464nsi20031219_115151_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        5051.1(21)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C88 H89.5 Cl0.5 Mn5 Mo1 N18 O22 '
_cod_database_code               4310941