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_7117039
_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         'C88 H60 Cl12 Co14 N48 O4'
_chemical_formula_sum            'C88 H0.5 Cl12 Co14 N48 O4'
_chemical_formula_weight         3044.28
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-10-10
_audit_creation_method
;
  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                74.8010(18)
_cell_angle_beta                 87.6211(18)
_cell_angle_gamma                61.281(2)
_cell_formula_units_Z            2
_cell_length_a                   17.9278(4)
_cell_length_b                   18.5740(4)
_cell_length_c                   28.0345(6)
_cell_measurement_reflns_used    33199
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2279
_cell_measurement_theta_min      2.7772
_cell_volume                     7861.1(3)
_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      100.00(10)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -67.00  -39.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6281  -77.0000  150.0000 56

  2 omega   -5.00   23.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6281  -99.0000   30.0000 56

  3 omega  -14.00   22.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6281  -99.0000  -90.0000 72

  4 omega  -27.00    8.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6281  -77.0000  150.0000 70

  5 omega  -64.00  -37.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6281 -178.0000 -150.0000 54

  6 omega  -77.00  -51.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6281 -178.0000  -30.0000 52

  7 omega  -49.00   38.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6906  -57.0000 -120.0000 174

  8 omega  -49.00   38.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6906  -57.0000    0.0000 174

  9 omega    2.00   88.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6906   57.0000  150.0000 172

 10 omega  -20.00    5.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6281  -99.0000    0.0000 50

 11 omega    1.00   88.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6906   57.0000  -60.0000 174

 12 omega  -49.00   38.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6906  -57.0000  150.0000 174
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0259105000
_diffrn_orient_matrix_UB_12      -0.0165541000
_diffrn_orient_matrix_UB_13      -0.0184304000
_diffrn_orient_matrix_UB_21      -0.0212898000
_diffrn_orient_matrix_UB_22      0.0409775000
_diffrn_orient_matrix_UB_23      -0.0172731000
_diffrn_orient_matrix_UB_31      0.0305187000
_diffrn_orient_matrix_UB_32      0.0098659000
_diffrn_orient_matrix_UB_33      0.0074720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            90048
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64353
_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    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2957
_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         5.340
_refine_diff_density_min         -4.088
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         27717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0941
_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^)+(0.1518P)^2^+41.4259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                21664
_reflns_number_total             27717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01057h2.cif
_cod_data_source_block           0606-ypf-co14b
_cod_original_cell_volume        7861.0(3)
_cod_original_formula_sum        'C88 H0.50 Cl12 Co14 N48 O4'
_cod_database_code               7117039
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32