Refinement of the crystal structure of μ3-chloro-μ3- hydroxo-tris(μ-chloro)-tris[tetramethylethylenediamine-nickel (II)] chloride, {[Ni(C~6~H~16~N~2~)]~3~Cl~4~OH}Cl
K. Miyamoto; R. Koizumi; E. Horn; Y. Fukuda; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 226–228; doi:

data_8101755
_publ_section_title
;
Refinement of the crystal structure of \m3-chloro-\m3-
hydroxo-tris(\m-chloro)-tris[tetramethylethylenediamine-nickel
(II)] chloride, {[Ni(C~6~H~16~N~2~)]~3~Cl~4~OH}Cl
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              226
_journal_page_last               228
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '(C18 H49 Cl4 N6 O Ni3)Cl'
_chemical_formula_sum            'C18 H49 Cl5 N6 Ni3 O'
_chemical_formula_weight         718.99
_chemical_name_systematic
; 
\m~3~-chloro-\m~3~-hydroxo-tri(\m-chloro)-
tris[tetramethylethylenediaminenickel(II)] chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.748(1)
_cell_length_b                   16.038(1)
_cell_length_c                   18.019(2)
_cell_measurement_reflns_used    7410
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      55.38
_cell_measurement_theta_min      4.41
_cell_volume                     3106.1(5)
_computing_cell_refinement       'Bruker Software, SAINT-plus'
_computing_data_collection       'Bruker AXS Smart Apex CCD Diffractometer'
_computing_data_reduction        'teXsan Ver. 1.11 [10]'
_computing_molecular_graphics    'ORTEP [8]'
_computing_publication_material  'teXsan Ver. 1.11 [10]'
_computing_structure_refinement  'teXsan Ver. 1.10 [10]'
_computing_structure_solution    'SIR92 [9]'
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker AXS Smart Apex CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19869
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_Flack   0.88(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.136
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4897
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0129
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                4897
_reflns_number_total             3884
_reflns_threshold_expression     >2sigma(F^2^)
_cod_data_source_file            1267-1498.cff
_cod_data_source_block           (C18H49Cl4N6ONi3)Cl
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C18 H49 Cl5 N6 O Ni3'
_cod_database_code               8101755