Structure-Directing Self-Assembly, Structures and Characterization of Four d0-Transition Metal Oxide/Fluoride Compounds Constructed with Imidazole/1-Methylimidazole/1-Vinylimidazole and Copper(II)/Zinc(II)
Tong, Yi-Ping; Luo, Guo-Tian; Zhen, Jin; Shen, You; Liu, Hui-Ru; Crystal Growth & Design 13 (2013) 446–; doi:10.1021/cg301612g

data_4507371
_publ_section_title
;
 Structure-Directing Self-Assembly, Structures and Characterization of
 Four d0-Transition Metal Oxide/Fluoride Compounds Constructed with
 Imidazole/1-Methylimidazole/1-Vinylimidazole and Copper(II)/Zinc(II)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              446
_journal_paper_doi               10.1021/cg301612g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H26 Cu F12 N12 Ti2'
_chemical_formula_weight         797.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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            2
_cell_length_a                   10.1096(5)
_cell_length_b                   10.1096(5)
_cell_length_c                   15.8515(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1620.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5363
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.6867
_exptl_absorpt_correction_T_min  0.5894
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'grayish blue'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         573
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+2.6050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                510
_reflns_number_total             573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301612g_si_005.cif
_cod_data_source_block           0426am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4507371