Design of 3-D coordination networks: topology and metrics
Ferlay, Sylvie; Koenig, Stéphanie; Hosseini, Mir Wais; Pansanel, Jérome; Cian, André De; Kyritsakas, Nathalie; Chemical Communications  (2002) 218–; doi:10.1039/b109444k

data_7114283
_publ_section_title
;
 Design of 3-D coordination networks: topology and metrics
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              218
_journal_paper_doi               10.1039/b109444k
_journal_year                    2002
_chemical_formula_moiety         'C49 H43 Ag2 Cl3 F12 N6 O6 Sb2'
_chemical_formula_sum            'C49 H43 Ag2 Cl3 F12 N6 O6 Sb2'
_chemical_formula_weight         1605.51
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.269(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2905(2)
_cell_length_b                   15.2386(2)
_cell_length_c                   25.6472(4)
_cell_measurement_reflns_used    12347
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     5959.37(15)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
12347 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  1.0 deg 1 scans of   60 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00   14 frames
Set 2 Theta =   -2.60 Kappa = -168.00 Phi   =    0.00   39 frames
Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12347
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   9.990
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         9.890
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                4642
_reflns_number_total             7021
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b109444k.txt
_cod_data_source_block           st943A
_cod_original_cell_volume        5959.4(1)
_cod_database_code               7114283