Linking cyano-bridged ladders by azide to form a layered metamagnetElectronic supplementary information (ESI) available: crystal structure plots, more magnetic data and plots for 1 and 2. See http://www.rsc.org/suppdata/cc/b4/b405167j/
Zhang, Yuan-Zhu; Gao, Song; Sun, Hao-Ling; Su, Gang; Wang, Zhe-Ming; Zhang, Shi-Wei; Chemical Communications  (2004) 1906–1907; doi:10.1039/b405167j

data_7110327
_publ_section_title
;
 Linking cyano-bridged ladders by azide to form a layered
 metamagnetElectronic supplementary information (ESI) available: crystal
 structure plots, more magnetic data and plots for 1 and 2. See
 http://www.rsc.org/suppdata/cc/b4/b405167j/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1906
_journal_page_last               1907
_journal_paper_doi               10.1039/b405167j
_journal_year                    2004
_chemical_formula_sum            'C18 H16 Cr Mn N9 O2'
_chemical_formula_weight         497.34
_chemical_name_common            MnCr
_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                72.201(12)
_cell_angle_beta                 79.818(12)
_cell_angle_gamma                74.23(2)
_cell_formula_units_Z            2
_cell_length_a                   8.116(2)
_cell_length_b                   10.432(3)
_cell_length_c                   13.291(5)
_cell_measurement_reflns_used    21498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.71
_cell_volume                     1025.7(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'NONIUS 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21498
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                3070
_reflns_number_total             4689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405167jsup1.cif
_cod_data_source_block           Compound_2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1025.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110327