2,2'-{(1<i>E</i>,1'<i>E</i>)-[Ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis(4-iodophenol)
Blackwelder, Lauren A.; Kelley, Andrea R.; Balaich, Gary J.; Jefferies, Latisha R.; IUCrData 7 (2022) x220895–; doi:10.1107/S2414314622008951

data_1567639
_publ_section_title
;
 2,2'-{(1<i>E</i>,1'<i>E</i>)-[Ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis(4-iodophenol)
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_journal_coeditor_code           GG4010
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x220895
_journal_paper_doi               10.1107/S2414314622008951
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C20 H14 I2 N2 O2'
_chemical_formula_moiety         'C20 H14 I2 N2 O2'
_chemical_formula_sum            'C20 H14 I2 N2 O2'
_chemical_formula_weight         568.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.47760(10)
_cell_length_b                   19.1040(2)
_cell_length_c                   26.0919(3)
_cell_measurement_reflns_used    25879
_cell_measurement_temperature    112.3(7)
_cell_measurement_theta_max      27.3500
_cell_measurement_theta_min      1.5410
_cell_volume                     3727.28(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      112.3(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34066
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.413
_diffrn_reflns_theta_min         1.561
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.917
_refine_ls_extinction_coef       0.000120(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b
;
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0133P)^2^+5.3948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                3774
_reflns_number_total             4062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gg4010sup1.cif
_cod_data_source_block           I
_cod_database_code               1567639
_shelx_hkl_checksum              82703
_shelx_res_checksum              38775
_cod_database_fobs_code 1567639