High Tc ferrimagnetic organic-inorganic hybrid materials with MnII-L-MnII and MnII-NC-NbIV linkages (L=pyrazine, pyrazine-N,N'-dioxide, bipyrimidine).
Podgajny, Robert; Pinkowicz, Dawid; Korzeniak, Tomasz; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara; Inorganic chemistry 46 (2007) 10416–10425; doi:10.1021/ic7018132

data_4339415
_publ_section_title
;
 High Tc ferrimagnetic organic-inorganic hybrid materials with MnII-L-MnII
 and MnII-NC-NbIV linkages (L=pyrazine, pyrazine-N,N'-dioxide,
 bipyrimidine).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10416
_journal_page_last               10425
_journal_paper_doi               10.1021/ic7018132
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C80 H100 Mn8 N56 Nb4 O28'
_chemical_formula_weight         3104.52
_chemical_name_common            MnNbPYZ
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-05-31T23:58:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                63.446(5)
_cell_angle_beta                 75.227(5)
_cell_angle_gamma                73.788(5)
_cell_formula_units_Z            1
_cell_length_a                   10.947(5)
_cell_length_b                   17.908(5)
_cell_length_c                   19.308(5)
_cell_measurement_reflns_used    19476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.728
_cell_measurement_theta_min      0.998
_cell_volume                     3213.6(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0928282
_diffrn_orient_matrix_UB_12      -0.000546
_diffrn_orient_matrix_UB_13      -0.0253976
_diffrn_orient_matrix_UB_21      -0.0046701
_diffrn_orient_matrix_UB_22      0.007933
_diffrn_orient_matrix_UB_23      0.0629262
_diffrn_orient_matrix_UB_31      0.0167982
_diffrn_orient_matrix_UB_32      0.0481683
_diffrn_orient_matrix_UB_33      -0.0287893
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37577
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.7561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1559
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         25409
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+4.6449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                16354
_reflns_number_total             25409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7018132-file003.cif
_cod_data_source_block           NbMnpyz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339415