Exploring the influence of steric hindrance and electronic nature of substituents in the supramolecular arrangements of 5-(substituted phenyl)-2-formylpyrroles
Figueira, Cláudia A.; Lopes, Patrícia S.; Gomes, Clara S. B.; Veiros, Luís F.; Gomes, Pedro T.; CrystEngComm 17 (2015) 6406–; doi:10.1039/C5CE00927H

data_7221576
_publ_section_title
;
 Exploring the influence of steric hindrance and electronic nature of
 substituents in the supramolecular arrangements of 5-(substituted
 phenyl)-2-formylpyrroles
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6406
_journal_paper_doi               10.1039/C5CE00927H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C12 H11 N O2'
_chemical_formula_sum            'C12 H11 N O2'
_chemical_formula_weight         201.22
_chemical_name_common            5-(4-methoxyphenyl)-2-formylpyrrole
_chemical_name_systematic        5-(4-methoxyphenyl)-1H-pyrrole-2-carbaldehyde
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
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_cell_angle_beta                 90
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_cell_measurement_reflns_used    1086
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.56
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_cell_volume                     981.18(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  enCIFer
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4846
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.248
_exptl_absorpt_coefficient_mu    0.094
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Prism
_exptl_crystal_F_000             424
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Tetrahydrofurane'
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_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.169
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                1395
_reflns_number_total             1804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00927h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7221571--7221577.cif.'
_cod_database_code               7221576
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2014-3
_shelx_res_checksum              84227