Crystal structure of the two-dimensional framework [Mn(salen)]4n[Re6Te8(CN)6]n [salen = N,N′-ethylenebis(salicylideneaminato)]
Kim, Youngmee; Park, Seon-Mi; Nam, Wonwoo; Kim, Sung-Jin; Chemical Communications  (2001) 1470–; doi:10.1039/b104276a

data_7114790
_publ_section_title
;
 Crystal structure of the two-dimensional framework
 [Mn(salen)]4n[Re6Te8(CN)6]n [salen =
 N,N&#x2032;-ethylenebis(salicylideneaminato)]
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1470
_journal_paper_doi               10.1039/b104276a
_journal_year                    2001
_chemical_formula_sum            'C70 H56 Mn4 N14 O8 Re6 Te8'
_chemical_formula_weight         3579.05
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.738(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8104(7)
_cell_length_b                   13.5732(7)
_cell_length_c                   18.9822(5)
_cell_measurement_reflns_used    34426
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.63
_cell_volume                     3988.4(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1'
_computing_publication_material  'Bruker SHELXTL V5.1'
_computing_structure_refinement  'Bruker SHELXTL V5.1'
_computing_structure_solution    'Bruker SHELXTL V5.1'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans & \w scans with \k offsets'
_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  0.115
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34426
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    12.603
_exptl_absorpt_correction_T_max  0.5185
_exptl_absorpt_correction_T_min  0.0812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN, Otwinowski & Minor 1997'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.366
_refine_diff_density_min         -2.992
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+9.0973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                5477
_reflns_number_total             7847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104276a.txt
_cod_data_source_block           '[Mn(salen)]4n[Re6Te8(CN)6]n'
_cod_depositor_comments
;
 Changing the _geom_angle_atom_site_label_a, _geom_angle_atom_site_label_b,
 _geom_angle_atom_site_label_c, _geom_angle_site_symmetry_a,
 _geom_angle_site_symmetry_c tags to the _geom_angle_atom_site_label_1,
 _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3,
 _geom_angle_site_symmetry_1, _geom_angle_site_symmetry_3 tags.

 Antanas Vaitkus,
 2017-01-29

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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      P2(1)/n
_cod_database_code               7114790