Unusual isomorphism in crystals of organic solvates with hydrazine and water
Navasardyan, Mger A.; Kuz'mina, Lyudmila G.; Churakov, Andrei V.; CrystEngComm 21 (2019) 5693–; doi:10.1039/C9CE00978G

data_7233531
_publ_section_title
;
 Unusual isomorphism in crystals of organic solvates with hydrazine and
 water
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5693
_journal_paper_doi               10.1039/C9CE00978G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety
;
C16 H36 N, C2 H3 O2, 0.902(H4 N2), 0.049(H4 O2)
;
_chemical_formula_sum            'C18 H42.8 N2.8 O2.1'
_chemical_formula_weight         332.16
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-14 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7939(4)
_cell_length_b                   17.0018(5)
_cell_length_c                   15.0341(3)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.515
_cell_measurement_theta_min      2.963
_cell_volume                     4292.63(18)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Photon II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38229
_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         26.999
_diffrn_reflns_theta_min         2.963
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_description       prism
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.9705
_exptl_transmission_factor_min   0.9025
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0634P)^2^+1.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4086
_reflns_number_total             4665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00978g2.cif
_cod_data_source_block           A
_cod_depositor_comments
'Adding full bibliography for 7233530--7233532.cif.'
_cod_original_formula_sum        'C18 H42.80 N2.80 O2.10'
_cod_database_code               7233531
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              11518