Assembly of a Three-Dimensional Metal‒Organic Framework with Copper(I) Iodide and 4-(Pyrimidin-5-yl) Benzoic Acid: Controlled Uptake and Release of Iodine
Wang, Jing; Luo, Jiahuan; Luo, Xiaolong; Zhao, Jun; Li, Dong-Sheng; Li, Guanghua; Huo, Qisheng; Liu, Yunling; Crystal Growth & Design 15 (2015) 915–; doi:10.1021/cg501730q

data_4512538
_publ_section_title
;
 Assembly of a Three-Dimensional Metal--Organic Framework with Copper(I)
 Iodide and 4-(Pyrimidin-5-yl) Benzoic Acid: Controlled Uptake and Release
 of Iodine
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              915
_journal_paper_doi               10.1021/cg501730q
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C25.75 H22.75 Cu2 I N5.25 O5.25'
_chemical_formula_sum            'C25.75 H22.75 Cu2 I N5.25 O5.25'
_chemical_formula_weight         743.72
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   40.979(4)
_cell_length_b                   40.979(4)
_cell_length_c                   16.064(3)
_cell_measurement_temperature    296(2)
_cell_volume                     23362(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26142
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.6218
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6606
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         12575
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                6921
_reflns_number_total             12575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501730q_si_002.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512538.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4512538