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_7226240
_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            'C12 H10 Br N3'
_chemical_formula_weight         276.14
_chemical_melting_point          468(2)
_chemical_name_systematic        2pyridinecarboxaldehyde2(4bromophenyl)hydrazone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.296(16)
_cell_angle_gamma                90
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.56
_cell_measurement_theta_min      2.77
_cell_volume                     1107.1(5)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11623
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_min         3.175
_diffrn_source                   'ImuS micro-focus'
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_exptl_absorpt_correction_type   multi-scan
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'Re-crystallisation from solvent: ethanol'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.6459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2178
_reflns_number_total             2243
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           16009a2CNN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '466-470 K' was changed to '468(2)' -
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_original_cell_volume        1107.1(4)
_cod_database_code               7226240
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_shelx_res_checksum              45038