Diaqua(cyclohexane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) dichloride dihydrate
Zhang, Yu-Zhen; Chen, Zi-Lu; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2228–m2228; doi:10.1107/S1600536807035386

data_2214918
_publ_section_title
;Diaqua(cyclohexane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 dichloride dihydrate
;
_journal_coeditor_code           XU2296
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2228
_journal_page_last               m2228
_journal_paper_doi               10.1107/S1600536807035386
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C6 H14 N2) (C6 H16 N2) (H2 O)2] Cl2 , 2H2 O'
_chemical_formula_moiety         'C12 H34 N4 Ni O2 2+ , 2Cl - , 2H2 O'
_chemical_formula_sum            'C12 H38 Cl2 N4 Ni O4'
_chemical_formula_weight         432.07
_chemical_name_systematic
;
Diaqua(cyclohexane-1,2-diamine-\k^2^N,N')(N,N,N',N'-
tetramethylethylenediamine-\k^2^N,N')nickel(II) dichloride dihydrate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1590(10)
_cell_length_b                   9.8430(10)
_cell_length_c                   15.2210(10)
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.7
_cell_volume                     2121.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.015
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6267
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details 'Flack (1983), with 944 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.025
_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^)+(0.0479P)^2^+0.4568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                2103
_reflns_number_total             2217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2296.cif
_cod_data_source_block           I
_cod_original_cell_volume        2121.4(3)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2214918
_cod_database_fobs_code          2214918