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_7059805
_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, H2 O'
_chemical_formula_sum            'C14 H15 N5 O3'
_chemical_formula_weight         301.31
_chemical_name_systematic
'3-[(E)-[(1-hydroxyphenyl-2-yl)methylidene]amino]-1-[(E)-[(pyridin-3-yl)methylidene]amino]urea hydrate'
_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'
_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                90
_cell_angle_beta                 93.079(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3767(6)
_cell_length_b                   7.7407(7)
_cell_length_c                   30.099(3)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5910
_cell_measurement_theta_min      4.3960
_cell_volume                     1483.5(2)
_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 0.910
_diffrn_measurement_details
;
  1 omega   10.00   80.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994    0.0000  150.0000 70

  2 omega  -42.00  -12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -37.0000  -60.0000 30

  3 omega   -4.00   22.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -37.0000  -60.0000 26

  4 omega   -2.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994   19.0000    0.0000 90

  5 omega    8.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994   37.0000   60.0000 82

  6 omega   45.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994  179.0000   30.0000 39

  7 omega   25.00   50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994   37.0000  -30.0000 25

  8 omega    4.00   30.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994   19.0000 -150.0000 26

  9 omega   42.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994   19.0000 -150.0000 48

 10 omega   49.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4994  179.0000 -150.0000 35

 11 omega  -57.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.6557  179.0000    0.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0401041000
_diffrn_orient_matrix_UB_12      -0.0197174000
_diffrn_orient_matrix_UB_13      0.0218507000
_diffrn_orient_matrix_UB_21      -0.0792139000
_diffrn_orient_matrix_UB_22      0.0519662000
_diffrn_orient_matrix_UB_23      0.0089033000
_diffrn_orient_matrix_UB_31      -0.0672946000
_diffrn_orient_matrix_UB_32      -0.0728347000
_diffrn_orient_matrix_UB_33      0.0004646000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            18491
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.839
_diffrn_reflns_theta_min         4.293
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89143
_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_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1845
_reflns_number_total             5029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03106b2.cif
_cod_data_source_block           H2L3pysalxH2O
_cod_depositor_comments
;Adding full bibliography for 7059802--7059812.cif.

 Adding full bibliography for 7059802--7059812.cif.
;
_cod_database_code               7059805
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16N5O2H8
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.990
_reflns_odcompleteness_completeness 99.54
_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,H,H) groups
2. Restrained distances
 H3-N3
 0.86 with sigma of 0.02
 N2-H2
 0.86 with sigma of 0.02
 O1-H1
 0.82 with sigma of 0.02
 O3-H3C
 0.82 with sigma of 0.02
 O3-H3B
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C11(H11), C14(H14), C6(H6), C13(H13), C12(H12), C3(H3A),
 C5(H5), C4(H4)
;
_shelx_res_checksum              12659
_olex2_submission_special_instructions 'No special instructions were received'