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_7059807
_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         'C18 H15 N5 O2, 0.5(H2 O)'
_chemical_formula_sum            'C18 H16 N5 O2.5'
_chemical_formula_weight         342.35
_chemical_name_systematic
'3-[(E)-[(1-hydroxynapthalen-2-yl)methylidene]amino]-1-[(E)-[(pyridin-3-yl)methylidene]amino]urea hemihydrate'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-27
_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                 92.519(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4843(7)
_cell_length_b                   12.7276(8)
_cell_length_c                   31.583(2)
_cell_measurement_reflns_used    2493
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.1710
_cell_measurement_theta_min      4.6700
_cell_volume                     3407.2(4)
_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      150.0
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega    2.00   59.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   77.0000  120.0000 57

  2 omega   18.00   43.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.4994   57.0000  150.0000 25

  3 omega  -24.00   58.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -99.0000   60.0000 82

  4 omega  -14.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.4994   19.0000 -120.0000 26

  5 omega   34.00   87.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   57.0000 -180.0000 53

  6 omega  -36.00   42.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -19.0000 -180.0000 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21931
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         4.114
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96309
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       'From solution'
_exptl_crystal_recrystallization_method RT
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3776
_reflns_number_total             7417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03106b2.cif
_cod_data_source_block           H2L3pynafx05H2O
_cod_depositor_comments
;
 Adding full bibliography for 7059802--7059812.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C18 H15 N5 O2), H2 O'
_cod_original_formula_sum        'C36 H32 N10 O5'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     684.71
_cod_database_code               7059807
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.955
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 H1-O1
 0.82 with sigma of 0.02
 H2-N2
 0.86 with sigma of 0.02
 H7-N7
 0.86 with sigma of 0.02
 N8-H8
 0.86 with sigma of 0.02
 H3A-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
 O5-H5A
 0.82 with sigma of 0.02
 O5-H5B
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C19(H19), C13(H13), C31(H31), C15(H15), C18(H18), C29(H29), C17(H17),
  C11(H11), C4(H4), C33(H33), C26(H26), C16(H16), C36(H36), C5(H5), C22(H22),
 C28(H28), C27(H27), C35(H35), C34(H34), C23(H23), C10(H10), C8(H8A), C9(H9)
;
_shelx_res_checksum              19203
_olex2_submission_special_instructions 'No special instructions were received'