A canted antiferromagnetic ordered phase of cyanido-bridged MnIII2ReIV single-chain magnets
Indrani Bhowmick; T. David Harris; Pierre Dechambenoit; Elizabeth A. Hillard; Claude Coulon; Rodolphe Clerac; Chem.Commun. 48 (2012) 9717–; doi:10.1039/c2cc34066f

data_7108367
_publ_section_title
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 A canted antiferromagnetic ordered phase of cyanido-bridged MnIII2ReIV
 single-chain magnets
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_journal_name_full               Chem.Commun.
_journal_page_first              9717
_journal_paper_doi               10.1039/c2cc34066f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         C46H52Cl4Mn2N6O4Re,2(C2H3N),C2H3N
_chemical_formula_sum            'C52 H61 Cl4 Mn2 N9 O4 Re'
_chemical_formula_weight         1313.98
_chemical_melting_point          ?
_chemical_name_common            Mn(5-Me-saltmen))2(ReCl4(CN)2)3CH3CN
_chemical_name_systematic
;
Mn(5-Me-saltmen)]2[ReCl4(CN)2]3CH3CN
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.2088(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.53210(3)
_cell_length_b                   17.45220(5)
_cell_length_c                   14.08240(4)
_cell_measurement_reflns_used    12549
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2829.788(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12187
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  0.6618
_exptl_absorpt_correction_T_min  0.5284
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shunk
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0313P)^2^+1.5564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                4949
_reflns_number_total             6435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34066f.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7108367