(3<i>Z</i>,3'<i>E</i>)-3,3'-[Cyclohexane-1,2-diylbis(azanylylidene)]bis(indolin-2-one) <i>N</i>,<i>N</i>-dimethylformamide monosolvate dihydrate
Pezeshkpour, Shaghayegh; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 68 (2012) o2107–; doi:10.1107/S1600536812026335

data_2235520
_publ_section_title
;
 (3<i>Z</i>,3'<i>E</i>)-3,3'-[Cyclohexane-1,2-diylbis(azanylylidene)]bis(indolin-2-one)
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate dihydrate
;
_journal_coeditor_code           IS5155
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2107
_journal_paper_doi               10.1107/S1600536812026335
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H20 N4 O2, C3 H7 N O, 2H2 O'
_chemical_formula_moiety         'C22 H20 N4 O2, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C25 H31 N5 O5'
_chemical_formula_weight         481.55
_chemical_name_systematic
;
(3<i>Z</i>,3'<i>E</i>)-3,3'-[Cyclohexane-1,2-
diylbis(azanylylidene)]bis(indolin-2-one) <i>N</i>,<i>N</i>-dimethylformamide
monosolvate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.259(2)
_cell_angle_beta                 108.4310(10)
_cell_angle_gamma                95.310(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1500(9)
_cell_length_b                   11.3609(12)
_cell_length_c                   13.6377(14)
_cell_measurement_reflns_used    3090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.38
_cell_volume                     1238.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6034
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.4549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3665
_reflns_number_total             4372
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5155.cif
_cod_data_source_block           I
_cod_database_code               2235520
_cod_database_fobs_code          2235520