5,5'-(1-Phenylethane-1,1-diyl)bis(1<i>H</i>-pyrrole-2-carboxaldehyde)
Loke, Shiva Krishna; Pagadala, Eswar; Kottalanka, Ravi K.; IUCrData 4 (2019) x191660–; doi:10.1107/S2414314619016602

data_1556639
_publ_section_title
;
 5,5'-(1-Phenylethane-1,1-diyl)bis(1<i>H</i>-pyrrole-2-carboxaldehyde)
;
_journal_coeditor_code           HB4326
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x191660
_journal_paper_doi               10.1107/S2414314619016602
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C18 H16 N2 O2'
_chemical_formula_moiety         'C18 H16 N2 O2'
_chemical_formula_sum            'C18 H16 N2 O2'
_chemical_formula_weight         292.33
_chemical_name_systematic
;
5,5'-(1-Phenylethane-1,1-diyl)bis(1<i>H</i>-pyrrole-2-carboxaldehyde)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                101.560(3)
_cell_angle_beta                 93.302(3)
_cell_angle_gamma                111.270(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0679(2)
_cell_length_b                   9.6856(4)
_cell_length_c                   12.1510(5)
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9190
_cell_measurement_theta_min      3.6760
_cell_volume                     751.66(5)
_computing_cell_refinement
;
CrysalisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysalisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysalisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13274
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.083
_diffrn_reflns_theta_min         3.125
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         'see text'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       cube
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0767P)^2^+0.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                3307
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4326sup1.cif
_cod_data_source_block           I
_cod_database_code               1556639
_cod_database_fobs_code          1556639
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              33250
_shelx_res_checksum              45798