Bis(2-phenylethylammonium) tetraaquadichloridonickel(II) dichloride dihydrate
Arkenbout, Anne H.; Meetsma, Auke; Palstra, Thom T. M.; Acta Crystallographica, Section E: Structure Reports Online 63 (2007) m2421–m2421; doi:10.1107/S160053680704130X

data_2215318
_publ_section_title
;
 Bis(2-phenylethylammonium) tetraaquadichloridonickel(II) dichloride
 dihydrate
;
_journal_coden_ASTM              ACSEBH
_journal_coeditor_code           ZL2059
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              m2421
_journal_page_last               m2421
_journal_paper_doi               10.1107/S160053680704130X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C8 H12 N1)2 [Ni Cl2 (H2 O)4] Cl2, 2H2 O'
_chemical_formula_moiety         '2(C8 H12 N), Cl2 H8 Ni O4, 2(H2 O), 2(Cl)'
_chemical_formula_sum            'C16 H36 Cl4 N2 Ni O6'
_chemical_formula_weight         552.98
_chemical_name_systematic
;
Bis(2-phenylethylammonium) tetraaquadichloridonickel(II) dichloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 90.760(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6977(10)
_cell_length_b                   29.540(4)
_cell_length_c                   10.7808(15)
_cell_measurement_reflns_used    3790
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.76
_cell_volume                     2451.2(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF99 (Beurskens <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17481
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT-Plus & SADABS (Bruker, 2006).
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0415
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                2752
_reflns_number_total             4617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215318
_cod_database_fobs_code          2215318