Two porous metal‒organic frameworks containing zinc‒calcium clusters and calcium cluster chains
Noh, Kyungkyou; Ko, Nakeun; Park, Hye Jeong; Park, SangYoun; Kim, Jaheon; CrystEngComm 16 (2014) 8664–; doi:10.1039/C4CE01237B

data_7217226
_publ_section_title
;
 Two porous metal--organic frameworks containing zinc--calcium clusters
 and calcium cluster chains
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8664
_journal_paper_doi               10.1039/C4CE01237B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'O0.50), 2(C2 H4 O0.50),2(H2 O)'
_chemical_formula_sum            'C156 H174 Ca5 O44'
_chemical_formula_weight         2953.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.135(3)
_cell_length_b                   26.792(5)
_cell_length_c                   18.630(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7540(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    SHELX-TL
_computing_publication_material  SHELX-TL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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     0.80000
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23192
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0074(10)
_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   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         11946
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0864
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2786
_reflns_number_gt                9436
_reflns_number_total             11946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01237b2.cif
_cod_data_source_block           CaBTB
_cod_depositor_comments
'Adding full bibliography for 7217226--7217227.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7217226