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_7117120
_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            'C72 H64 Co3 N4 O14'
_chemical_formula_weight         1386.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 116.906(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.758(9)
_cell_length_b                   10.635(4)
_cell_length_c                   29.565(8)
_cell_measurement_temperature    293(2)
_cell_volume                     7503(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1262
_diffrn_reflns_av_sigmaI/netI    0.1909
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                2657
_reflns_number_total             6594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01072a2.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117120