Crystal structures of two different multi-component crystals consisting of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid
Shibata, Hiroki; Sakon, Aya; Takata, Noriyuki; Takiyama, Hiroshi; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1146–1150; doi:10.1107/S2056989024009794

data_2023284
_publ_section_title
;
 Crystal structures of two different multi-component crystals consisting
 of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid
;
_journal_coeditor_code           OX2007
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1146
_journal_page_last               1150
_journal_paper_doi               10.1107/S2056989024009794
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C20 H21 N O4, 0.5C4 H4 O4'
_chemical_formula_moiety         'C20 H21 N O4, 0.5(C4 H4 O4)'
_chemical_formula_sum            'C22 H23 N O6'
_chemical_formula_weight         397.431
_chemical_name_systematic
;
[1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline--fumaric acid (1/0.5)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
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_cell_formula_units_Z            4
_cell_length_a                   9.05718(12)
_cell_length_b                   6.71363(11)
_cell_length_c                   32.8419(4)
_cell_measurement_reflns_used    6957
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      67.9440
_cell_measurement_theta_min      2.7010
_cell_volume                     1986.31(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
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CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
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CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>olex2.refine</i> 1.5 (Bourhis <i>et al.</i>,  2015)
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_computing_structure_solution
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<i>SHELXT2018/2</i> (Sheldrick, 2015a)
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_diffrn_ambient_temperature      99.99(11)
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_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device       'four-circle diffractometer'
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'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_theta_min         2.71
_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             843.079
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.2703
_refine_diff_density_min         -0.2127
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.0424
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_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0424
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.6045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                3325
_reflns_number_total             3589
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ox2007.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2023284--2023285.cif.'
_cod_database_code               2023284