Thixotropic Hydrogel Derived from a Product of an Organic Solid-State Synthesis: Properties and Densities of Metal-Organic Nanoparticles
Tamara D. Hamilton; Dejan-Krešimir Bučar; Jonas Baltrusaitis; Douglas R. Flanagan; Yingjian Li; Suman Ghorai; Alexei V. Tivanski; Leonard R. MacGillivray; Journal of the American Chemical Society 133 (2011) 3365–3371; doi:10.1021/ja106095w

data_4105720
_publ_contact_author_address
;Department of Chemistry
305 Chemistry Building
The University of Iowa
Iowa City, IA 52242-1294
USA
;
_publ_contact_author_fax         1-319-335-1270
_publ_contact_author_name
;
MacGillivray, Leonard R.

and 

Tivanski, Alexei V.
;
_publ_contact_author_phone
;
1-319-335-3504

and

1-319-384-3692
;
_publ_section_title
;
 Thixotropic Hydrogel Derived from a Product of an Organic Solid-State
 Synthesis: Properties and Densities of Metal-Organic Nanoparticles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3365
_journal_page_last               3371
_journal_paper_doi               10.1021/ja106095w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
;
(C44 H24 Cu2 F24 N4 O8), 1.6(H2 O1), (C2 H3 N1), (C1 H1 Cl3)
;
_chemical_formula_sum            'C47 H31.2 Cl3 Cu2 F24 N5 O9.6'
_chemical_formula_weight         1509
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-08-10T00:47:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.286(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5534(16)
_cell_length_b                   17.9540(18)
_cell_length_c                   20.918(2)
_cell_measurement_reflns_used    10513
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     5780.3(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL v6.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24831
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5.83
_exptl_absorpt_coefficient_mu    1.01
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.56
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9166
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      4.695
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.092
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1830P)^2^+1.1768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2763
_reflns_number_gt                6017
_reflns_number_total             9166
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja106095w_si_002.cif
_cod_data_source_block           mcg399
_cod_original_formula_sum        'C47 H31.20 Cl3 Cu2 F24 N5 O9.60'
_cod_database_code               4105720