An intuitional hierarchical assembly of cluster-organic frameworks with a thickness of 1.97 nm from a discrete Co14 cluster
Fu-Ping Huang; Peng-Fei Yao; Hai-Ye Li; Qing Yu; He-Dong Bian; Hong Liang; Chem.Commun. 51 (2015) 7598–; doi:10.1039/C5cc01057H

data_7117040
_publ_section_title
;
 An intuitional hierarchical assembly of cluster-organic frameworks with a
 thickness of 1.97 nm from a discrete Co14 cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              7598
_journal_paper_doi               10.1039/C5cc01057H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C31.3333 H26 Cl2 Co4.6667 N16 O3.3333'
_chemical_formula_sum            'C31.33 H26 Cl2 Co4.67 N16 O3.33'
_chemical_formula_weight         1025.92
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-17
_audit_creation_method
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2014-10-09 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.2046(4)
_cell_length_b                   23.2046(4)
_cell_length_c                   17.2439(19)
_cell_measurement_reflns_used    18358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8187
_cell_measurement_theta_min      2.9234
_cell_volume                     8041.1(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -48.00   77.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9299  -19.0000   60.0000 250

  2 omega  -92.00   14.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3361  -77.0000  120.0000 212

  3 omega   34.00   74.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9299 -178.0000   30.0000 80
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0030911000
_diffrn_orient_matrix_UB_12      0.0037501000
_diffrn_orient_matrix_UB_13      0.0408234000
_diffrn_orient_matrix_UB_21      -0.0310968000
_diffrn_orient_matrix_UB_22      -0.0011541000
_diffrn_orient_matrix_UB_23      0.0017714000
_diffrn_orient_matrix_UB_31      -0.0163885000
_diffrn_orient_matrix_UB_32      -0.0350601000
_diffrn_orient_matrix_UB_33      0.0043007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35310
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0923P)^2^+1.5462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                7980
_reflns_number_total             9706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01057h2.cif
_cod_data_source_block           0701-ypf-075b
_cod_database_code               7117040
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32