Polymorphism in some new bis-hydrazone compounds
Dwivedi, Bhavna; Das, Dinabandhu; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014286

data_2021350
_publ_section_title
;
 Polymorphism in some new bis-hydrazone compounds
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014286
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C38 H46 N8'
_chemical_formula_moiety         'C38 H46 N8'
_chemical_formula_sum            'C38 H46 N8'
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_chemical_name_systematic
;
Butane-2,3-dione 2,3-bis((bis[4-(dimethylamino)phenyl]methylidene}hydrazone)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
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APEX3 (Bruker, 2012)
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SAINT (Bruker, 2012)
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_computing_molecular_graphics
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X-SEED (Barbour, 2001)
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SHELXL2014 (Sheldrick, 2015)
;
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0462
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_diffrn_reflns_theta_min         2.204
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.110
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_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1684 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
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_refine_ls_goodness_of_fit_ref   1.001
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0643P)^2^+0.1615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                4603
_reflns_number_total             8685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3160sup1.cif
_cod_data_source_block           4a
_cod_database_code               2021350
_cod_database_fobs_code          2021350
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              48319
_shelx_res_checksum              38194