<i>catena</i>-Poly[<i>N</i>-methylmorpholinium [nickelate(II)-tri-μ-chlorido]]
Turnbull, Mark M.; Acta Crystallographica Section E 63 (2007) m2148–m2148; doi:10.1107/S1600536807033788

data_2214872
_publ_section_title
;
 <i>catena</i>-Poly[<i>N</i>-methylmorpholinium
 [nickelate(II)-tri-\m-chlorido]]
;
_journal_coeditor_code           TK2175
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2148
_journal_page_last               m2148
_journal_paper_doi               10.1107/S1600536807033788
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C5 H12 N O) [Ni Cl3]'
_chemical_formula_moiety         'C5 H12 N O +, Cl3 Ni -'
_chemical_formula_sum            'C5 H12 Cl3 N Ni O'
_chemical_formula_weight         267.22
_chemical_name_systematic
;
catena-Poly[N-methylmorpholinium [nickelate(II)-tri-\m-chlorido]]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.119(3)
_cell_length_b                   10.220(6)
_cell_length_c                   14.401(8)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      2.5
_cell_volume                     900.6(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        'SHELXTL (Siemens, 1990)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens 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  0.050
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2281
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Siemens, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.050
_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^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                888
_reflns_number_total             1384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2175.cif
_cod_data_source_block           I
_cod_database_code               2214872
_cod_database_fobs_code          2214872