Growth of Nanocrystals in a Single Crystal of Different Materials: A Way of Giving Function to Molecular Crystals
Naito, Toshio; Kakizaki, Akihiro; Inabe, Tamotsu; Sakai, Riu; Nishibori, Eiji; Sawa, Hiroshi; Crystal Growth & Design 11 (2011) 501–; doi:10.1021/cg101295p

data_4500239
_publ_section_title
;
 Growth of Nanocrystals in a Single Crystal of Different Materials: A Way
 of Giving Function to Molecular Crystals
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              501
_journal_paper_doi               10.1021/cg101295p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C16 H4 Ag1 Cl4 N8'
_chemical_formula_sum            'C16 H4 Ag Cl4 N8'
_chemical_formula_weight         557.94
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3848(17)
_cell_length_b                   22.3848(17)
_cell_length_c                   3.7128(3)
_cell_measurement_reflns_used    1063
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.0849
_cell_measurement_theta_min      3.625
_cell_volume                     1860.4(3)
_computing_cell_refinement       'R-AXIS RAPID (Rigaku.co.ltd)'
_computing_data_collection       'R-AXIS RAPID (Rigaku.co.ltd)'
_computing_data_reduction        'R-AXIS RAPID (Rigaku.co.ltd)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Imaging Plate'
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1063
_diffrn_reflns_theta_full        27.454
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.641
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  1.2010
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'DAVID STUART and NIGEL WALKER (1979). Acta Cryst. A35, 925-933'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       17(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9189
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0000838
_refine_ls_shift/su_mean         2.1542974
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.133E+04 -195. 0.123E+04 -159. 25.7 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0884
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0859
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_gt                878
_reflns_number_total             1063
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0440
_oxford_refine_ls_scale          1.303(12)
_oxford_reflns_number_all        1060
_oxford_reflns_threshold_expression_ref I>0.9\s(I)
_cod_data_source_file            cg101295p_si_002.cif
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_original_formula_sum        'C16 H4 Ag1 Cl4 N8'
_cod_database_code               4500239