Silver(I)/Bipyrazole/Dicarboxylate Interpenetrated Coordination Networks: Spontaneous Chiral Resolution, Modulation of Topologies, Water Clusters, and Photoluminescences
Han, Lu-Lu; Zhang, Xi-Ying; Chen, Jiang-Shan; Li, Zhong-Hui; Sun, Dao-Feng; Wang, Xing-Po; Sun, Di; Crystal Growth & Design 14 (2014) 2230–; doi:10.1021/cg401805x

data_4510448
_publ_section_title
;
 Silver(I)/Bipyrazole/Dicarboxylate Interpenetrated Coordination Networks:
 Spontaneous Chiral Resolution, Modulation of Topologies, Water Clusters,
 and Photoluminescences
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2230
_journal_paper_doi               10.1021/cg401805x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C48 H68 Ag2 N16 O4'
_chemical_formula_weight         1148.92
_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'
_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                 134.615(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.040(10)
_cell_length_b                   10.368(2)
_cell_length_c                   34.821(12)
_cell_measurement_temperature    298(2)
_cell_volume                     12603(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1380
_diffrn_reflns_av_sigmaI/netI    0.1427
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30294
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11036
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                5289
_reflns_number_total             11036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401805x_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510442--4510449.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4510448