Bimetallic cyanido-bridged magnetic materials derived from manganese(iii) Schiff-base complexes and pentacyanidonitrosylferrate(ii) precursor
Ababei, Rodica; Li, Yang-Guang; Roubeau, Olivier; Kalisz, Marguerite; Bréfuel, Nicolas; Coulon, Claude; Harté, Etienne; Liu, Xueting; Mathonière, Corine; Clérac, Rodolphe; New Journal of Chemistry 33 (2009) 1237–; doi:10.1039/b903399h

data_7051714
_publ_section_title
;
 Bimetallic cyanido-bridged magnetic materials derived from
 manganese(iii) Schiff-base complexes and
 pentacyanidonitrosylferrate(ii) precursor
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1237
_journal_paper_doi               10.1039/b903399h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'C85 H88 Fe Mn4 N14 O9, 2(C H4 O), 2(Cl O4), H2 O'
_chemical_formula_sum            'C87 H98 Cl2 Fe Mn4 N14 O20'
_chemical_formula_weight         2006.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5154(8)
_cell_length_b                   18.5154(8)
_cell_length_c                   27.4984(13)
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.34
_cell_volume                     9427.0(7)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26410
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs 2007/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1403P)^2^+28.2057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                3724
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903399h.txt
_cod_data_source_block           rod1
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7051714