Structural characterization of two benzene-1,2-diamine complexes of zinc chloride: a molecular compound and a co-crystal salt
Zick, Patricia L.; Geiger, David K.; Acta Crystallographica Section E 72 (2016) 1037–1042; doi:10.1107/S2056989016010033

data_2241742
_publ_section_title
;
 Structural characterization of two benzene-1,2-diamine complexes of zinc
 chloride: a molecular compound and a co-crystal salt
;
_journal_coeditor_code           LH5817
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1037
_journal_page_last               1042
_journal_paper_doi               10.1107/S2056989016010033
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C8 H12 N2)2 (H2 O1)2] Cl2, 2C8 H12 N2'
_chemical_formula_moiety         'C16 H28 N4 O2 Zn, 2(C8 H12 N2), 2(Cl)'
_chemical_formula_sum            'C32 H52 Cl2 N8 O2 Zn'
_chemical_formula_weight         717.08
_chemical_name_common            PLZ03172016
_chemical_name_systematic
;<i>trans</i>-Diaquabis(4,5-dimethylbenzene-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')zinc chloride--4,5-dimethylbenzene-1,2-diamine
(1/2)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 94.665(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.529(2)
_cell_length_b                   12.6227(16)
_cell_length_c                   7.8691(8)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      25.7449
_cell_measurement_theta_min      2.7331
_cell_volume                     1834.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25430
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0325P)^2^+0.4174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2920
_reflns_number_total             3619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5817sup1.cif
_cod_data_source_block           II
_cod_database_code               2241742
_cod_database_fobs_code          2241742
_shelx_hkl_checksum              61573
_shelx_res_checksum              48479