Bis[methyl 3-(propylamino)but-2-enoato]zinc
Onakoya, Olamide O.; Johnson, Keneshia O.; Butcher, Raymond J.; Matthews, Jason S.; Acta Crystallographica Section E 67 (2011) m1692–; doi:10.1107/S160053681104520X

data_2232578
_publ_section_title
;
 Bis[methyl 3-(propylamino)but-2-enoato]zinc
;
_journal_coeditor_code           BT5685
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1692
_journal_paper_doi               10.1107/S160053681104520X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn(C8 H14 N O2)2]'
_chemical_formula_moiety         'C16 H28 N2 O4 Zn'
_chemical_formula_sum            'C16 H28 N2 O4 Zn'
_chemical_formula_weight         377.77
_chemical_name_systematic
;
Bis[methyl 3-(propylamino)but-2-enoato]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           SHELXL-97
_cell_angle_alpha                76.820(3)
_cell_angle_beta                 77.381(3)
_cell_angle_gamma                83.413(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8087(5)
_cell_length_b                   9.4353(6)
_cell_length_c                   12.8788(11)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.563
_cell_measurement_theta_min      2.342
_cell_volume                     899.46(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9957
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.4709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.4769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                4508
_reflns_number_total             4977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5685.cif
_cod_data_source_block           I
_cod_database_code               2232578
_cod_database_fobs_code          2232578