Flexible porous organic polymers constructed using C(sp<sup>3</sup>)-C(sp<sup>3</sup>) coupling reactions and their high methane-storage capacity.
Zhou, Shuang; Qiu, Tianyu; Wang, He; Tang, Boyan; Su, Yang; Nan, Tianhao; Dong, Junchao; Wang, Zihao; Liu, Dongtao; Zhu, Guangshan; Chemical science 15 (2024) 10830–10837; doi:10.1039/d4sc01289e

data_1571801
_publ_section_title
;
 Flexible porous organic polymers constructed using
 C(sp<sup>3</sup>)-C(sp<sup>3</sup>) coupling reactions and their high
 methane-storage capacity.
;
_journal_issue                   28
_journal_name_full               'Chemical science'
_journal_page_first              10830
_journal_page_last               10837
_journal_paper_doi               10.1039/d4sc01289e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.039(C26 H22)'
_chemical_formula_sum            'C H'
_chemical_formula_weight         13.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-10
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.072(15)
_cell_angle_gamma                90
_cell_formula_units_Z            51
_cell_length_a                   5.8945(12)
_cell_length_b                   7.7498(14)
_cell_length_c                   20.085(4)
_cell_measurement_reflns_used    1934
_cell_measurement_temperature    294.85
_cell_measurement_theta_max      62.60
_cell_measurement_theta_min      4.40
_cell_volume                     917.3(3)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294.85
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6904
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        64.064
_diffrn_reflns_theta_max         64.064
_diffrn_reflns_theta_min         4.403
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.503
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             357
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1442
_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^)+(0.1416P)^2^+7.5411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4252
_refine_ls_wR_factor_ref         0.4511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                885
_reflns_number_total             1511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01289e2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 1571801.cif.'
_cod_database_code               1571801
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.7524
_shelx_estimated_absorpt_t_min   0.5830
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00B,H00A)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C006(H006), C007(H007), C008(H008), C009(H009),
 C00B(H00C), C00C(H00D), C00D(H00E)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              48448
_shelx_hkl_checksum              40136
_olex2_submission_special_instructions 'No special instructions were received'