Molecular packing preferences in “bridge-flipped” isomeric aryl-2-pyridylhydrazones and 2-pyridinecarboxaldehyde arylhydrazones
Beard, Lindsey E.; Ojala, Charles R.; Kassekert, Kara J.; Ojala, William H.; CrystEngComm 18 (2016) 7036–; doi:10.1039/C6CE01519K

data_7226241
_publ_section_title
;
 Molecular packing preferences in &#x201C;bridge-flipped&#x201D; isomeric
 aryl-2-pyridylhydrazones and 2-pyridinecarboxaldehyde arylhydrazones
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7036
_journal_paper_doi               10.1039/C6CE01519K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C13 H10 N4'
_chemical_formula_weight         222.25
_chemical_melting_point          514(3)
_chemical_name_systematic        2-pyrcarboxaldehyde-2-(4-CNphenyl)hydrazone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-07 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.093(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0570(7)
_cell_length_b                   3.8670(2)
_cell_length_c                   18.2283(7)
_cell_measurement_reflns_used    2926
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.21
_cell_measurement_theta_min      2.86
_cell_volume                     1088.85(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'PLATON (Spek 2009) Mercury (Macrae et al. 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS D8 Venture PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.527
_diffrn_reflns_theta_min         2.861
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014 (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
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_refine_ls_number_reflns         2216
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_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1281P)^2^+1.7150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1677
_reflns_number_total             2216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01519k2.cif
_cod_data_source_block           15283a3NNC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '511-516K' was changed to '514(3)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226237--7226244.cif.
;
_cod_database_code               7226241
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              63100