A triclinic polymorph of dichlorido(2-{[2-(isopropylammonio)ethyl]iminomethyl-κ<i>N</i>}-5-methoxyphenolato-κ<i>O</i>^1^)zinc
Pei, Ai-Tian; Acta Crystallographica Section E 68 (2012) m587–; doi:10.1107/S1600536812014341

data_2234804
_publ_section_title
;
 A triclinic polymorph of
 dichlorido(2-{[2-(isopropylammonio)ethyl]iminomethyl-\k<i>N</i>}-5-methoxyphenolato-\k<i>O</i>^1^)zinc
;
_journal_coeditor_code           SJ5230
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m587
_journal_paper_doi               10.1107/S1600536812014341
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn Cl2 (C13 H20 N2 O2)]'
_chemical_formula_moiety         'C13 H20 Cl2 N2 O2 Zn'
_chemical_formula_sum            'C13 H20 Cl2 N2 O2 Zn'
_chemical_formula_weight         372.58
_chemical_name_systematic
;
dichlorido(2-{[2-(isopropylammonio)ethyl]iminomethyl-
\k<i>N</i>}-5-methoxyphenolato-\k<i>O</i>^1^)zinc
;
_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                90.707(2)
_cell_angle_beta                 96.201(2)
_cell_angle_gamma                90.660(2)
_cell_formula_units_Z            4
_cell_length_a                   6.491(3)
_cell_length_b                   12.351(2)
_cell_length_c                   22.803(3)
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.5
_cell_volume                     1817.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and local programs
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.8795
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0975P)^2^+0.5570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                4093
_reflns_number_total             5775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5230.cif
_cod_data_source_block           I
_cod_database_code               2234804
_cod_database_fobs_code          2234804