A poly(pyridine‒pyrrole) foldamer that binds isolated water molecules
Meng, Fanxuan; Zhang, Xiaoshuai; Sarma, Tridib; Yuan, Ningning; Yin, Ying; Duan, Zhiming; Lei, Chuanhu; Qian, Qun; Ding, Lili; Zhang, Zhan; CrystEngComm 21 (2019) 3906–; doi:10.1039/C9CE00582J

data_7232910
_publ_section_title
;
 A poly(pyridine--pyrrole) foldamer that binds isolated water molecules
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3906
_journal_paper_doi               10.1039/C9CE00582J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C146 H166 Cl4 N22 O12'
_chemical_formula_weight         2562.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.32(3)
_cell_angle_beta                 103.33(3)
_cell_angle_gamma                95.65(3)
_cell_formula_units_Z            2
_cell_length_a                   15.372(3)
_cell_length_b                   21.287(4)
_cell_length_c                   21.861(4)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.4334
_cell_measurement_theta_min      3.4213
_cell_volume                     6861(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            153259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.761
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.147
_refine_diff_density_max         1.707
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1734
_refine_ls_number_reflns         24496
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      11.221
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0836
_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^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19650
_reflns_number_total             24496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00582j2.cif
_cod_data_source_block           mfx7_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232909--7232910.cif.
;
_cod_database_code               7232910
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              23157
_shelx_fab_checksum              49859