Influence of anion and mole-ratio on the formation of 2-D coordination networks of thiacalix[4]-bis-monothiacrown-5
Ju, Huiyeong; Lee, Jai Young; Lee, Shim Sung; CrystEngComm  (2020) –; doi:10.1039/D0CE01198C

data_7241301
_publ_section_title
;
 Influence of anion and mole-ratio on the formation of 2-D coordination
 networks of thiacalix[4]-bis-monothiacrown-5
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01198C
_journal_year                    2020
_chemical_formula_moiety
'2(C128 H130 Ag4 F12 O32 S18), 2(C3.5 H4), 2(C0.5 H0.5 Cl1.5), 2(C0.5 H2.0 O0.5)'
_chemical_formula_sum            'C265 H273 Ag8 Cl3 F24 O65 P0 S36'
_chemical_formula_weight         7077.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.0458(15)
_cell_length_b                   26.4503(14)
_cell_length_c                   19.6654(11)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      2.24
_cell_volume                     14923.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.1426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74128
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.047
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             7204
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
; 
 Flack x determined using 3372 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1864
_refine_ls_number_reflns         23286
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1034P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.591
_reflns_Friedel_fraction_full    0.608
_reflns_Friedel_fraction_max     0.590
_reflns_number_gt                12811
_reflns_number_total             23286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01198c2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7241301
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              78007