Polymorphism in High-Crystalline-Stability Metal-Organic Nanotubes
Fangna Dai; Haiyan He; Daofeng Sun; Inorganic Chemistry 48 (2009) 4613–4615; doi:10.1021/ic900283t

data_4302220
_publ_contact_author_address
;Shandong University

Key Lab of Colloid and Interface Chemistry

Ministry of Education, School of Chemistry and 

Chemical Engineering, Jinan 250100 (P. R. China)

;
_publ_contact_author_email       dfsun@sdu.edu.cn
_publ_contact_author_fax         '531 883 64218'
_publ_contact_author_name        'Daofeng Sun'
_publ_contact_author_phone       '531 883 64218'
_publ_section_title
;
Polymorphism in High-Crystalline-Stability Metal-Organic Nanotubes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4613
_journal_page_last               4615
_journal_paper_doi               10.1021/ic900283t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H16 I3 N3 O7 Zn'
_chemical_formula_weight         832.41
_chemical_name_common            MONT-2
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   34.3706(11)
_cell_length_b                   34.3706(11)
_cell_length_c                   9.5456(6)
_cell_measurement_reflns_used    5937
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.37
_cell_volume                     11276.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32300
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0851P)^2^+167.4626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                4219
_reflns_number_total             6501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900283t_si_002_1.cif
_cod_data_source_block           MONT-2
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4302220