Synthesis of 1D Polymer/Zeolite Nanocomposites under High Pressure
Santoro, Mario; Scelta, Demetrio; Dziubek, Kamil; Ceppatelli, Matteo; Gorelli, Federico A.; Bini, Roberto; Garbarino, Gaston; Thibaud, Jean-Marc; Di Renzo, Francesco; Cambon, Olivier; Hermet, Patrick; Rouquette, Jerome; van der Lee, Arie; Haines, Julien; Chemistry of Materials 28 (2016) 4065–; doi:10.1021/acs.chemmater.6b01639

data_4003252
_publ_section_title
;
 Synthesis of 1D Polymer/Zeolite Nanocomposites under High Pressure
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4065
_journal_paper_doi               10.1021/acs.chemmater.6b01639
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'O24 Si12, 0.501(C8)'
_chemical_formula_sum            'C4 O24 Si12'
_chemical_formula_weight         769.22
_chemical_name_common            polyacetylene/TON
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   13.8553(1)
_cell_length_b                   17.3992(2)
_cell_length_c                   5.03855(5)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.05
_cell_volume                     1214.65(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_detector_type            'MAR555 flat panel detector'
_diffrn_measurement_device_type  ID09A
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.415352
_diffrn_source                   'ESRF synchrotron'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005372
_pd_meas_2theta_range_max        32.22816
_pd_meas_2theta_range_min        0.01343
_pd_meas_number_of_points        5998
_pd_prep_pressure                5000000
_pd_proc_2theta_range_inc        0.005372
_pd_proc_2theta_range_max        32.2282
_pd_proc_2theta_range_min        0.0134
_pd_proc_info_excluded_regions   2
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.3774
_pd_proc_ls_prof_wR_expected     2.7180
_pd_proc_ls_prof_wR_factor       2.2971
_pd_proc_wavelength              0.415352
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   0.845
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     54
_refine_ls_R_I_factor            4.1515
_cod_data_source_file            cm6b01639_si_002.cif
_cod_data_source_block           polyacetylene_TON
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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 
;
_cod_original_cell_volume        1214.64(2)
_cod_database_code               4003252
_pd_proc_ls_prof_cr_factor       10.2135
_pd_proc_ls_prof_cwr_factor      9.3693
_pd_proc_ls_prof_cwr_expected    11.0860
_pd_proc_ls_prof_chi2            0.7143
_pd_proc_ls_prof_echi2           0.7143