Bridging experiments and theory: isolating the effects of metal-ligand interactions on viscoelasticity of reversible polymer networks.
Zhang, Xinyue; Vidavsky, Yuval; Aharonovich, Sinai; Yang, Steven J.; Buche, Michael R.; Diesendruck, Charles E.; Silberstein, Meredith N.; Soft matter 16 (2020) 8591–8601; doi:10.1039/d0sm01115k

data_1558841
_publ_section_title
;
 Bridging experiments and theory: isolating the effects of metal-ligand
 interactions on viscoelasticity of reversible polymer networks.
;
_journal_issue                   37
_journal_name_full               'Soft matter'
_journal_page_first              8591
_journal_page_last               8601
_journal_paper_doi               10.1039/d0sm01115k
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C100 H122 Ni6 O54'
_chemical_formula_sum            'C100 H122 Ni6 O54'
_chemical_formula_weight         2540.24
_chemical_name_common            'Charles4 (Sinai)'
_chemical_name_systematic        NiAAEMA
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                63.651(15)
_cell_angle_beta                 79.41(7)
_cell_angle_gamma                78.27(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9420(19)
_cell_length_b                   16.1700(17)
_cell_length_c                   17.035(3)
_cell_measurement_reflns_used    8336
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      1.49
_cell_volume                     2869.7(9)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.9'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9119
_diffrn_reflns_theta_full        24.18
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         9119
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+7.9186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                7853
_reflns_number_total             9119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sm01115k2.cif
_cod_data_source_block           Charles4
_cod_depositor_comments          'Adding full bibliography for 1558841.cif.'
_cod_database_code               1558841