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_7117118
_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            'C48 H47 Co N3 O8'
_chemical_formula_weight         852.82
_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                114.870(3)
_cell_angle_beta                 97.126(4)
_cell_angle_gamma                109.338(3)
_cell_formula_units_Z            2
_cell_length_a                   12.848(3)
_cell_length_b                   14.185(3)
_cell_length_c                   15.785(3)
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.62
_cell_volume                     2343.4(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18858
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_correction_T_min  0.8917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.2916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                6519
_reflns_number_total             9111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01072a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117118