Conjugated microporous polymers using a copper-catalyzed [4 + 2] cyclobenzannulation reaction: promising materials for iodine and dye adsorption
Baig, Noorullah; Shetty, Suchetha; Al-Mousawi, Saleh; Alameddine, Bassam; Polymer Chemistry 12 (2021) 2282–2292; doi:10.1039/D1PY00193K

data_1561104
_publ_section_title
;
 Conjugated microporous polymers using a copper-catalyzed [4 + 2]
 cyclobenzannulation reaction: promising materials for iodine and dye
 adsorption
;
_journal_issue                   15
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2282
_journal_page_last               2292
_journal_paper_doi               10.1039/D1PY00193K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C40 H26'
_chemical_formula_weight         506.61
_chemical_name_common            Guest_MNB_235_071020
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc274j64
_audit_update_record
;
2021-01-31 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1285(2)
_cell_length_b                   22.6403(6)
_cell_length_c                   14.3177(3)
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      66.4856
_cell_measurement_theta_min      3.6528
_cell_volume                     2634.77(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2019.9.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16857
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.55
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.981
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                3958
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1py00193k2.cif
_cod_data_source_block           Guest_MNB_235_071020
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1561104--1561105.cif.
;
_cod_database_code               1561104
_shelx_res_checksum              59797