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_7217227
_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_compound_source        'chemical reaction'
_chemical_formula_moiety
'C54 H34 Ca1 O14 Zn2, 3(C2.48 H1.86 O0.62), 3(C2.6 O0.65), 3(H0.88 O0.44)'
_chemical_formula_sum            'C69.25 H65.28 Ca O19.14 Zn2'
_chemical_formula_weight         1374.41
_chemical_melting_point          ?
_chemical_name_common            ZnCaBTB
_chemical_name_systematic        ZnCaBTB
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      163
_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                   16.550(2)
_cell_length_b                   16.550(2)
_cell_length_c                   14.748(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3498.3(9)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.63000
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31148
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1428
_exptl_crystal_preparation       'gas adsorption properties'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.052(5)
_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   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+6.0873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                2836
_reflns_number_total             2894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01237b2.cif
_cod_data_source_block           ZnCaBTB
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217226--7217227.cif.
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_cod_original_cell_volume        3498.3(10)
_cod_database_code               7217227