Vinodh, Mickey; Alipour, Fatemeh H.; Al-Azemi, Talal F.; IUCrData 9 (2024) x241028–; doi:10.1107/S2414314624010289

data_1572955
_journal_coeditor_code           BT4156
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x241028
_journal_paper_doi               10.1107/S2414314624010289
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C70 H70 N4 O12'
_chemical_formula_moiety         'C70 H70 N4 O12'
_chemical_formula_sum            'C70 H70 N4 O12'
_chemical_formula_weight         1159.30
_chemical_name_common
;
<i>meso</i>-5,15-Bis[3-(isopropylidenegalactopyranoxy)phenyl]-\
10,20-bis(4-methylphenyl)porphyrin
;
_chemical_name_systematic
<i>meso</i>-5,15-Bis{4-[{4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl)methoxy]phenyl}-10,20-bis(4-methylphenyl)porphyrin
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 99.376(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.565(2)
_cell_length_b                   9.7051(13)
_cell_length_c                   19.708(3)
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      3.08
_cell_volume                     3126.0(7)
_computing_cell_refinement
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_collection
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_reduction
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure 4.2 (Rigaku, 2017)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_unetI/netI     0.2047
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25359
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         3.082
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1142 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -1.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         11348
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.2350
_refine_ls_R_factor_gt           0.0823
_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^)+(0.0622P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                4159
_reflns_number_total             11348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1572955
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              99788
_shelx_res_checksum              97393