Dichloro[(6<i>R</i>,7<i>S</i>,8<i>S</i>,14<i>S</i>)-(‒)-sparteine-κ^2^<i>N</i>,<i>N</i>']nickel(II)
Kang, Sung Kwon; Choi, Sung-Nak; Lee, Yong-Min; Acta Crystallographica Section C 60 (2004) m174–m176; doi:10.1107/S0108270104004494

data_2014081
_publ_section_title
Dichloro[(6<i>R</i>,7<i>S</i>,8<i>S</i>,14<i>S</i>)-(--)-sparteine-\k^2^<i>N</i>,<i>N</i>']nickel(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m174
_journal_page_last               m176
_journal_paper_doi               10.1107/S0108270104004494
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni Cl2 (C15 H26 N2)]'
_chemical_formula_moiety         'C15 H26 Cl2 N2 Ni'
_chemical_formula_sum            'C15 H26 Cl2 N2 Ni'
_chemical_formula_weight         363.99
_chemical_name_common            'nickel(II) (-)-sparteine dichloride'
_chemical_name_systematic        ' dichloro[(-)-sparteine-N,N']nickel(II)'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1357(17)
_cell_length_b                   11.8679(14)
_cell_length_c                   12.3278(19)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.61
_cell_measurement_theta_min      11.46
_cell_volume                     1629.2(4)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'Non-profiled \w/2\q 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4063
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.6722
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.499
_refine_ls_abs_structure_details 'Flack (1983), 1597 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2855
_reflns_number_total             3730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1437.cif
_cod_data_source_block           I
_cod_database_code               2014081
_cod_database_fobs_code          2014081