Coordinating and supramolecular prospects of unsymmetrically substituted carbohydrazides
Topić, Edi; Landripet, Ivana; Duguin, Maëlle; Pisk, Jana; Đilović, Ivica; Vrdoljak, Višnja; Rubčić, Mirta; New Journal of Chemistry 44 (2020) 13357–13367; doi:10.1039/D0NJ03106B

data_7059809
_publ_section_title
;
 Coordinating and supramolecular prospects of unsymmetrically substituted
 carbohydrazides
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13357
_journal_page_last               13367
_journal_paper_doi               10.1039/D0NJ03106B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C14 H13 N5 O2'
_chemical_formula_sum            'C14 H13 N5 O2'
_chemical_formula_weight         283.29
_chemical_name_systematic
3-[(E)-[(1-hydroxyphenyl-2-yl)methylidene]amino]-1-[(E)-[(pyridin-4-yl)methylidene]amino]urea
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.758(5)
_cell_angle_beta                 93.790(5)
_cell_angle_gamma                92.877(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7355(5)
_cell_length_b                   9.1187(5)
_cell_length_c                   9.7039(5)
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5280
_cell_measurement_theta_min      4.6210
_cell_volume                     680.50(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details
;
  1 omega    7.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   57.0000 -120.0000 81

  2 omega    7.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   57.0000   90.0000 81

  3 omega  -25.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -99.0000  -30.0000 84

  4 omega  -43.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -57.0000 -180.0000 80

  5 omega  -43.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -57.0000    0.0000 80

  6 omega  -44.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -77.0000  120.0000 92

  7 omega   -3.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   77.0000 -120.0000 92

  8 omega    7.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   57.0000 -180.0000 81

  9 omega  -25.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -99.0000  -60.0000 84

 10 omega    7.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432 -140.0000  136.0000 77

 11 omega  -25.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -99.0000 -150.0000 84

 12 omega   -3.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   77.0000  -30.0000 92

 13 omega  -46.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -37.0000 -180.0000 86

 14 omega   -3.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   77.0000  120.0000 92

 15 omega    1.00   78.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3432 -130.0000  -50.0000 77

 16 omega  -85.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4994  141.0000   92.7182 50

 17 omega  -86.00   -8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4994  142.0000  -10.7523 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0071401000
_diffrn_orient_matrix_UB_12      0.0127650000
_diffrn_orient_matrix_UB_13      -0.0707730000
_diffrn_orient_matrix_UB_21      0.0274400000
_diffrn_orient_matrix_UB_22      0.0744125000
_diffrn_orient_matrix_UB_23      0.0188612000
_diffrn_orient_matrix_UB_31      0.0875561000
_diffrn_orient_matrix_UB_32      -0.0198682000
_diffrn_orient_matrix_UB_33      0.0052350000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25951
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.919
_diffrn_reflns_theta_min         4.220
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0626P)^2^+0.0121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2221
_reflns_number_total             4700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03106b2.cif
_cod_data_source_block           H2L4pysal
_cod_depositor_comments
;Adding full bibliography for 7059802--7059812.cif.

 Adding full bibliography for 7059802--7059812.cif.
;
_cod_database_code               7059809
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H15 Mo N5 O4'
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.962
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C7(H7), C12(H12), C14(H14), C13(H13), C6(H6), C3(H3A),
 C4(H4), C5(H5)
;
_shelx_res_checksum              86287
_olex2_submission_special_instructions 'No special instructions were received'