Three different metal-organic frameworks derived from a one-pot crystallization and their controllable synthesis
Chuan-Lei Zhang; Yan-Le Li; Ting Wang; Ze-Min Ju; He-Gen Zheng; Jing Ma; Chem.Commun. 51 (2015) 8338–; doi:10.1039/C5cc01072A

data_7117119
_publ_section_title
;
 Three different metal-organic frameworks derived from a one-pot
 crystallization and their controllable synthesis
;
_journal_name_full               Chem.Commun.
_journal_page_first              8338
_journal_paper_doi               10.1039/C5cc01072A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C60 H65 Co N4 O11'
_chemical_formula_weight         1077.09
_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
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.9870(10)
_cell_angle_beta                 92.3480(10)
_cell_angle_gamma                106.1340(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6129(4)
_cell_length_b                   14.9365(6)
_cell_length_c                   18.7658(8)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.32
_cell_volume                     2673.70(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18459
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.8993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12220
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0806P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                7408
_reflns_number_total             12220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01072a2.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117119