Multiple Solid Forms of 1,5-Bis(salicylidene)carbohydrazide: Polymorph-Modulated Thermal Reactivity
Rubčić, Mirta; Galić, Nives; Halasz, Ivan; Jednačak, Tomislav; Judaš, Nenad; Plavec, Janez; Šket, Primož; Novak, Predrag; Crystal Growth & Design 14 (2014) 2900–; doi:10.1021/cg500203k

data_4510552
_publ_section_title
;
 Multiple Solid Forms of 1,5-Bis(salicylidene)carbohydrazide:
 Polymorph-Modulated Thermal Reactivity
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2900
_journal_paper_doi               10.1021/cg500203k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C15 H14 N4 O3'
_chemical_formula_sum            'C15 H14 N4 O3'
_chemical_formula_weight         298.30
_chemical_name_systematic        1,5-bis(salicylidene)carbohydrazide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.477(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4272(14)
_cell_length_b                   10.3890(15)
_cell_length_c                   14.370(3)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0006
_cell_measurement_theta_min      4.1606
_cell_volume                     1374.1(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0383328000
_diffrn_orient_matrix_UB_12      -0.0161065000
_diffrn_orient_matrix_UB_13      -0.0357898000
_diffrn_orient_matrix_UB_21      0.0386526000
_diffrn_orient_matrix_UB_22      0.0588905000
_diffrn_orient_matrix_UB_23      0.0081146000
_diffrn_orient_matrix_UB_31      0.0544824000
_diffrn_orient_matrix_UB_32      -0.0304948000
_diffrn_orient_matrix_UB_33      0.0348295000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_av_sigmaI/netI    0.1464
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2232
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2232
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                999
_reflns_number_total             2232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500203k_si_001.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 4510550--4510553.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4510552
_cell_oxdiff_measurement_reflns_used 851
_cell_oxdiff_twin_number         2