Poly[tetrakis(n-propylammonium) [octa-μ-chlorido-dichloridotrinickelate(II)]]: a hybrid organic-inorganic layer compound in the Cs4Mg3F10 structure type.
Talley, Allison; Kelley, Annette F.; Bond, Marcus R.; Acta crystallographica. Section C, Crystal structure communications 67 (2011) m395–9; doi:10.1107/S0108270111050116

data_2311604
_publ_section_title
;
 Poly[tetrakis(n-propylammonium)
 [octa-\m-chlorido-dichloridotrinickelate(II)]]: a hybrid
 organic-inorganic layer compound in the Cs4Mg3F10 structure type.
;
_journal_coeditor_code           FG3235
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Crystal structure communications'
_journal_page_first              m395
_journal_page_last               9
_journal_paper_doi               10.1107/S0108270111050116
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C3 H10 N)4 [Ni3 Cl10]'
_chemical_formula_moiety         '4(C3 H10 N +), Cl10 Ni3 4-'
_chemical_formula_sum            'C12 H40 Cl10 N4 Ni3'
_chemical_formula_weight         771.09
_chemical_name_systematic
;
Poly[tetrakis(<i>n</i>-propylammonium)
[octa-\m-chlorido-dichloridotrinickelate(II)]]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.91320(10)
_cell_length_b                   23.9825(2)
_cell_length_c                   17.3695(2)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.036
_cell_measurement_theta_min      0.998
_cell_volume                     2879.79(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3904
_diffrn_reflns_theta_full        36.98
_diffrn_reflns_theta_max         36.98
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    2.88
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0190P)^2^+4.7563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                3435
_reflns_number_total             3904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3235sup1.cif
_cod_data_source_block           I_100K
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2311604