Honeycomb molecular network based upon a hydrate of 4,6-dichlororesorcinol and the photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane
Santana, Carlos L.; Battle, Jessica D.; Unruh, Daniel K.; Groeneman, Ryan H.; Acta Crystallographica Section C 77 (2021) 111–115; doi:10.1107/S2053229621000590

data_2022323
_publ_section_title
;
 Honeycomb molecular network based upon a hydrate of
 4,6-dichlororesorcinol and the photoproduct
 <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane
;
_journal_coeditor_code           OV3144
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              111
_journal_page_last               115
_journal_paper_doi               10.1107/S2053229621000590
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C24 H20 N4, C6 H4 Cl2 O2, H2 O'
_chemical_formula_moiety         'C24 H20 N4, C6 H4 Cl2 O2, H2 O'
_chemical_formula_sum            'C30 H26 Cl2 N4 O3'
_chemical_formula_weight         561.45
_chemical_name_systematic
'<i>rtct</i>-1,2,3,4-Tetrakis(pyridin-4-yl)cyclobutane--4,6-dichlorobenzene-1,3-diol--water (1/1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
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;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
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_cell_angle_gamma                90
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_cell_length_b                   8.99010(10)
_cell_length_c                   21.8680(2)
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_cell_measurement_temperature    100.2(7)
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_cell_measurement_theta_min      3.2650
_cell_volume                     2643.91(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2020)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
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SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.2(7)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
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'Rigaku XtaLAB Synergy diffractometer with a Dualflex HyPix detector'
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_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2020)
;
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_exptl_crystal_size_min          0.122
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_refine_diff_density_min         -0.235
_refine_ls_extinction_coef       0.00041(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
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_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.0984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                5221
_reflns_number_total             5515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3144sup1.cif
_cod_data_source_block           4_6-diCl_res.rtct-TPCB.H2O
_cod_depositor_comments
'Adding full bibliography for 2022322--2022323.cif.'
_cod_database_code               2022323
_cod_database_fobs_code          2022323
_shelx_hkl_checksum              69799
_shelx_res_checksum              87494