Bis{μ-2-[(2-carbamoylhydrazin-1-ylidene)methyl]phenolato}bis[chloridozinc(II)] methanol disolvate, with non-aromatic‒aromatic π‒π stacking and N—H···Cl—Zn hydrogen bonding
Wang, Jing-lin; Liu, Bin; Yang, Bin-sheng; Acta Crystallographica Section C 66 (2010) m280–m282; doi:10.1107/S0108270110033561

data_2017803
_publ_section_title
;
 Bis{\m-2-[(2-carbamoylhydrazin-1-ylidene)methyl]phenolato}bis[chloridozinc(II)]
 methanol disolvate, with non-aromatic--aromatic \p--\p stacking and
 N---H&#x00B7;&#x00B7;&#x00B7;Cl---Zn hydrogen bonding
;
_journal_coeditor_code           FA3235
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m280
_journal_page_last               m282
_journal_paper_doi               10.1107/S0108270110033561
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 (C8 H8 N3 O2) Cl2] , 2C H4 O'
_chemical_formula_moiety         'C16 H16 Cl2 N6 O4 Zn2 , 2C H4 O'
_chemical_formula_sum            'C18 H24 Cl2 N6 O6 Zn2'
_chemical_formula_weight         622.07
_chemical_name_systematic
;
Bis{\m-2-[(2-carbamoylhydrazin-1-ylidene)methyl]phenolato}bis[chloridozinc(II)]
methanol disolvate
;
_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           SHELXL97
_cell_angle_alpha                75.0660(10)
_cell_angle_beta                 80.565(2)
_cell_angle_gamma                76.0030(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9061(8)
_cell_length_b                   8.3585(12)
_cell_length_c                   11.7666(16)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.499
_cell_measurement_theta_min      2.579
_cell_volume                     633.04(15)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3291
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.8137
_exptl_absorpt_correction_T_min  0.4955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                1602
_reflns_number_total             2179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3235.cif
_cod_data_source_block           I
_cod_database_code               2017803
_cod_database_fobs_code          2017803