Two microporous metal‒organic frameworks constructed from trinuclear cobalt(ii) and cadmium(ii) cluster subunits
Li, Xingjun; Jiang, Feilong; Chen, Lian; Wu, Mingyan; Lu, Shan; Pang, Jiandong; Zhou, Kang; Chen, Xueyuan; Hong, Maochun; CrystEngComm 18 (2016) 2239–; doi:10.1039/C6CE00141F

data_7224363
_publ_section_title
;
 Two microporous metal--organic frameworks constructed from trinuclear
 cobalt(ii) and cadmium(ii) cluster subunits
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2239
_journal_paper_doi               10.1039/C6CE00141F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C80 H48 Cd3 N4 O16'
_chemical_formula_sum            'C80 H48 Cd3 N4 O16'
_chemical_formula_weight         1658.42
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.737(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9364(7)
_cell_length_b                   22.1231(4)
_cell_length_c                   26.0462(8)
_cell_measurement_reflns_used    27696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3
_cell_measurement_theta_min      3.7
_cell_volume                     14609.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27696
_diffrn_reflns_theta_full        73.34
_diffrn_reflns_theta_max         73.34
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  0.6025
_exptl_absorpt_correction_T_min  0.3148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         3.131
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         27696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                15755
_reflns_number_total             27696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00141f2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224362--7224363.cif.
;
_cod_original_cell_volume        14609.5(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7224363