Crystal structure of dichloro-2-[(3-cyclohexylamino-propylimino)-methyl]-5-methoxyphenolatozinc(II), Zn(C17H26N2O2)Cl2
Shu-Jing Li; Ke Li; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 319–; doi:

data_8103147
_publ_section_title
;
 Crystal structure of
 dichloro-2-[(3-cyclohexylamino-propylimino)-methyl]-5-methoxyphenolatozinc(II),
 Zn(C17H26N2O2)Cl2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              319
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C17 H26 Cl2 N2 O2 Zn'
_chemical_formula_sum            'C17 H26 Cl2 N2 O2 Zn'
_chemical_formula_weight         426.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.445(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.102(4)
_cell_length_b                   10.5404(18)
_cell_length_c                   14.994(2)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     3965.9(11)
_computing_cell_refinement       <i>SAINT</i>
_computing_data_collection       <i>SMART</i>
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics    <i>SHELXTL</i>
_computing_publication_material  <i>SHELXTL</i>
_computing_structure_refinement  '<i>SHELXL</i>-97 [12]'
_computing_structure_solution    '<i>SHELXS</i>-97 [12]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11323
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.6585
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.4955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3324
_reflns_number_total             4327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3406.cff
_cod_data_source_block           zkrist
_cod_original_cell_volume        3965.8(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8103147