A heterometallic nanosized tube {Fe[(CN)6]2[Co(LN3O2)]3}nand two of its lamellar polymorphous isomers
Pan, F.; Gao, S.; Liu, H. Z.; CrystEngComm 17 (2015) 7490–; doi:10.1039/C5CE01185J

data_1530399
_publ_section_title
;
 A heterometallic nanosized tube {Fe[(CN)6]2[Co(LN3O2)]3}nand two of its
 lamellar polymorphous isomers
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7490
_journal_paper_doi               10.1039/C5CE01185J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C57 H63 Co3 Fe2 N21 O6, 6(H2 O)'
_chemical_formula_sum            'C57 H75 Co3 Fe2 N21 O12'
_chemical_formula_weight         1534.87
_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
_audit_update_record
;
2015-09-05 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.187(2)
_cell_length_b                   42.792(9)
_cell_length_c                   17.083(3)
_cell_measurement_reflns_used    69710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     7297(3)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1339
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88271
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long brick'
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The 38 electrons were removed from the unit-cell contents, corresponding to 1 water molecule.
;
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12556
_refine_ls_number_restraints     681
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2726
_refine_ls_wR_factor_ref         0.3198
_reflns_number_gt                5237
_reflns_number_total             12556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01185j2.cif
_cod_data_source_block           last
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1530397--1530399.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1530399