A non-planar 2D covalent organic framework derived from a Z-shaped building unit.
Shan, Zhen; Wu, Miaomiao; Gu, Zhangjie; Nishiyama, Yusuke; Zhang, Gen; Chemical communications (Cambridge, England) 57 (2021) 9236–9239; doi:10.1039/d1cc04103g

data_7128865
_publ_section_title
;
 A non-planar 2D covalent organic framework derived from a Z-shaped
 building unit.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9236
_journal_page_last               9239
_journal_paper_doi               10.1039/d1cc04103g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C H2 Cl2), C44 H32 O4'
_chemical_formula_sum            'C46 H36 Cl4 O4'
_chemical_formula_weight         794.61
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3454(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3317(3)
_cell_length_b                   14.2855(5)
_cell_length_c                   15.6527(6)
_cell_measurement_reflns_used    4955
_cell_measurement_theta_max      26.047
_cell_measurement_theta_min      2.597
_cell_volume                     1832.74(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23189
_diffrn_reflns_theta_full        26.3854
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0652 before and 0.0574 after correction. The Ratio of minimum to maximum transmission is 0.4167. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.4398
_exptl_crystal_F_000             825.5249
_refine_diff_density_max         2.0672
_refine_diff_density_min         -0.8061
_refine_diff_density_rms         0.1178
_refine_ls_d_res_high            0.7996
_refine_ls_d_res_low             7.8429
_refine_ls_goodness_of_fit_ref   1.0648
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0648
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+3.6522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2642
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -10
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -7
_reflns_number_gt                2897
_reflns_number_total             3754
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1cc04103g2.cif
_cod_data_source_block           mo_1225_6_0m
_cod_depositor_comments          'Adding full bibliography for 7128865.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7128865
_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:
 C19(H19a,H19b), C21(H21a,H21b), C27(H27a,H27b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C15(H15), C6(H6), C7(H7), C23(H23), C9(H9), C20(H20), C8(H8),
 C12(H12), C16(H16), C25(H25), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'