CAU-1 and CAU-2: New tubular alkali metal–organic framework materials, A3[C6H3(CO2)(CO2H0.5)(CO2H)]2 (A = K or Rb)
Kim, Min Kyung; Jo, Vinna; Lee, Dong Woo; Shim, Il-Wun; Ok, Kang Min; CrystEngComm 12 (2010) 1481–; doi:10.1039/b924218j

data_7212283
_publ_section_title
;
 CAU-1 and CAU-2: New tubular alkali metal--organic framework materials,
 A3[C6H3(CO2)(CO2H0.5)(CO2H)]2 (A = K or Rb)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1481
_journal_paper_doi               10.1039/b924218j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C18 H9 K3 O12'
_chemical_formula_weight         534.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9802(8)
_cell_length_b                   13.615(3)
_cell_length_c                   17.671(4)
_cell_measurement_temperature    298.0(2)
_cell_volume                     955.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_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            7696
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS(Blessing, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+5.4274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                1533
_reflns_number_total             2786
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            b924218j.txt
_cod_data_source_block           CAU1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212283