A nanocomposite gel based on 1D coordination polymers and nanoclusters reversibly gelate water upon heating
Wu, Jin-Ji; Cao, Man-Li; Zhang, Jian-Yong; Ye, Bao-Hui; RSC Advances 2 (2012) 12718–; doi:10.1039/c2ra22549b

data_7238780
_publ_section_title
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 A nanocomposite gel based on 1D coordination polymers and nanoclusters
 reversibly gelate water upon heating
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_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              12718
_journal_paper_doi               10.1039/c2ra22549b
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C132 H116 Cu18 N41 O50'
_chemical_formula_weight         4220.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.4000(10)
_cell_angle_beta                 106.9600(10)
_cell_angle_gamma                100.2810(10)
_cell_formula_units_Z            1
_cell_length_a                   14.7198(7)
_cell_length_b                   19.2788(9)
_cell_length_c                   20.2209(10)
_cell_measurement_reflns_used    18423
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.20
_cell_volume                     4745.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37078
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
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_refine_diff_density_max         1.064
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                13902
_reflns_number_total             18423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22549b.txt
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238780