Temperature and auxiliary ligand-controlled supramolecular assembly in a series of Zn(ii)-organic frameworks: syntheses, structures and properties
Zhang, Kou-Lin; Hou, Chuan-Tao; Song, Jing-Jing; Deng, Ye; Li, Liang; Ng, Seik Weng; Diao, Guo-Wang; CrystEngComm 14 (2012) 590–; doi:10.1039/c1ce05577a

data_7206929
_publ_section_title
;
 Temperature and auxiliary ligand-controlled supramolecular assembly in a
 series of Zn(ii)-organic frameworks: syntheses, structures and properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              590
_journal_paper_doi               10.1039/c1ce05577a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H15 I N6 O4 Zn'
_chemical_formula_weight         547.61
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5844(9)
_cell_length_b                   22.107(2)
_cell_length_c                   10.2952(11)
_cell_measurement_reflns_used    8118
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.558
_cell_measurement_theta_min      2.192
_cell_volume                     1908.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16446
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.591
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0353P)^2^+1.7717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3605
_reflns_number_total             4369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05577a.txt
_cod_data_source_block           hct26
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7206929