(Benzoato-κ<i>O</i>)chlorido[(‒)-sparteine-κ^2^<i>N</i>,<i>N</i>']zinc(II)
Alcántara-Flores, José Luis; Arias-López, Nayeli; Bernès, Sylvain; Gutiérrez, René; Reyes Ortega, Yasmi; Acta Crystallographica Section E 65 (2009) m1142–m1143; doi:10.1107/S1600536809033625

data_2223143
_publ_section_title
(Benzoato-\k<i>O</i>)chlorido[(--)-sparteine-\k^2^<i>N</i>,<i>N</i>']zinc(II)
_journal_coeditor_code           KJ2131
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1142
_journal_page_last               m1143
_journal_paper_doi               10.1107/S1600536809033625
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C7 H5 O2) Cl (C15 H26 N2)]'
_chemical_formula_moiety         'C22 H31 Cl N2 O2 Zn'
_chemical_formula_sum            'C22 H31 Cl N2 O2 Zn'
_chemical_formula_weight         456.31
_chemical_melting_point_gt       459
_chemical_melting_point_lt       461
_chemical_name_systematic
;
(Benzoato-\k<i>O</i>)chlorido[(--)-sparteine-\k^2^<i>N</i>,<i>N</i>']zinc(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 109.671(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7784(9)
_cell_length_b                   11.8238(13)
_cell_length_c                   10.8438(11)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      10.76
_cell_measurement_theta_min      3.65
_cell_volume                     1059.8(2)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3583
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.305
_refine_ls_abs_structure_details 'Flack (1983), 199 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(16)
_refine_ls_extinction_coef       0.0038(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                1812
_reflns_number_total             2166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2131.cif
_cod_data_source_block           I
_cod_original_cell_volume        1059.84(19)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223143
_cod_database_fobs_code          2223143