Two Copper(II) Metal‒Organic Frameworks with Nanoporous Channels and Vacant Coordination Sites
Huang, Yumei; Zhang, Bingguang; Duan, Jingui; Liu, Wenlong; Zheng, Xiaofang; Wen, Lili; Ke, Xiaohuan; Li, Dongfeng; Crystal Growth & Design 14 (2014) 2866–; doi:10.1021/cg500175k

data_4510588
_publ_section_title
;
 Two Copper(II) Metal--Organic Frameworks with Nanoporous Channels and
 Vacant Coordination Sites
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2866
_journal_paper_doi               10.1021/cg500175k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C40 H8 Cl Cu4 O16 S8'
_chemical_formula_weight         1290.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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                90.00
_cell_formula_units_Z            3
_cell_length_a                   20.4434(14)
_cell_length_b                   20.4434(14)
_cell_length_c                   20.4434(14)
_cell_measurement_temperature    173(2)
_cell_volume                     8544.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            1633
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1911
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_platon_squeeze_details          ' '
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1633
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0360P)^2^+1.1324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                1492
_reflns_number_total             1633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500175k_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510587--4510588.cif.
;
_cod_database_code               4510588