Bistable and Porous Metal‒Organic Frameworks with Charge-NeutralacsNet Based on Heterometallic M3O(CO2)6Building Blocks
Hong, Keunil; Bak, Woojeong; Moon, Dohyun; Chun, Hyungphil; Crystal Growth & Design 13 (2013) 4066–; doi:10.1021/cg4009009

data_4508224
_publ_section_title
;
 Bistable and Porous Metal--Organic Frameworks with Charge-NeutralacsNet
 Based on Heterometallic M3O(CO2)6Building Blocks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4066
_journal_paper_doi               10.1021/cg4009009
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         '[Co2Ti(O)(C8H4O5)3(C3H7NO)3]'
_chemical_formula_sum            'C33 H33 Co2 N3 O19 Ti'
_chemical_formula_weight         941.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.772(2)
_cell_length_b                   15.772(2)
_cell_length_c                   16.200(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3489.9(9)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.62001
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51533
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.8219
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    0.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'double-pointed hexagonal block'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_platon_squeeze_details          ' '
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.41(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0970
_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^)+(0.1190P)^2^+10.4203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2896
_refine_ls_wR_factor_ref         0.2901
_reflns_number_gt                5106
_reflns_number_total             5268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009009_si_001.cif
_cod_data_source_block           CTOF-1w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3489.9(10)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4508224