Square network based upon the molecular salt of the tetraprotonated photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane and the sulfate anion
Santana, Carlos L.; Reinheimer, Eric W.; Groeneman, Ryan H.; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621008597

data_2022430
_publ_section_title
;
 Square network based upon the molecular salt of the tetraprotonated
 photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane and the
 sulfate anion
;
_journal_coeditor_code           OV3153
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621008597
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C24 H24 N4 4+, 2S O4 2-, 8H2 O'
_chemical_formula_moiety         'C24 H24 N4 4+, 2(O4 S 2-), 8(H2 O)'
_chemical_formula_sum            'C24 H40 N4 O16 S2'
_chemical_formula_weight         704.72
_chemical_name_systematic
;
4,4',4'',4'''-(Cyclobutane-1,2,3,4-tetrayl)tetrapyridinium bis(sulfate)
octahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.680(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7415(6)
_cell_length_b                   16.3378(8)
_cell_length_c                   9.6396(5)
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.898
_cell_measurement_theta_min      2.32
_cell_volume                     1533.53(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6517
_diffrn_reflns_theta_full        25.116
_diffrn_reflns_theta_max         25.116
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'Mo microsource'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.382
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1231 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0429P)^2^+2.9664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                2665
_reflns_number_total             2715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3153sup1.cif
_cod_data_source_block           I
_cod_database_code               2022430
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_checksum              1460
_shelx_res_checksum              17524
_cod_database_fobs_code 2022430