One-dimensional arrangement of NORIA in the solid-state
Shimoyama, Daisuke; Sekiya, Ryo; Maekawa, Hiroyuki; Kudo, Hiroto; HAINO, Takeharu; CrystEngComm  (2020) –; doi:10.1039/D0CE00650E

data_7240791
_publ_section_title
;
 One-dimensional arrangement of NORIA in the solid-state
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00650E
_journal_year                    2020
_chemical_formula_moiety
'(C102 H96 O24), 4(C6 H12), 10(C3 H7 N O), 2(C H Cl3), 4(H2 O)'
_chemical_formula_sum            'C158 H224 Cl6 N10 O38'
_chemical_formula_weight         3084.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-16T13:42:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                69.180(2)
_cell_angle_beta                 69.948(2)
_cell_angle_gamma                81.943(2)
_cell_formula_units_Z            1
_cell_length_a                   15.062(3)
_cell_length_b                   15.485(3)
_cell_length_c                   19.841(4)
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.31
_cell_volume                     4062.4(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19040
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.527
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         13986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.527
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_gt           0.1462
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4338
_refine_ls_wR_factor_ref         0.4689
_reflns_Friedel_coverage         0
_reflns_number_gt                6968
_reflns_number_total             13986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00650e2.cif
_cod_data_source_block           platon_sq_CCDC2
_cod_original_cell_volume        4062.5(13)
_cod_database_code               7240791
_shelx_res_checksum              24140
_shelx_fab_checksum              7985