Syntheses and structure of hydrothermally prepared CsNiX3 (X=Cl, Br, I)
Raw, Adam D.; Ibers, James A.; Poeppelmeier, Kenneth R.; Journal of Solid State Chemistry 192 (2012) 34–37; doi:10.1016/j.jssc.2012.03.037

data_1562946
_publ_section_title
;
 Syntheses and structure of hydrothermally prepared CsNiX3 (X=Cl, Br, I)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1016/j.jssc.2012.03.037
_journal_volume                  192
_journal_year                    2012
_chemical_formula_moiety         'Cs Ni I3'
_chemical_formula_sum            'Cs I3 Ni'
_chemical_formula_weight         572.32
_chemical_name_common            'Cesium nickel iodide'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.9469(2)
_cell_length_b                   7.9469(2)
_cell_length_c                   6.6575(2)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.96
_cell_volume                     364.114(17)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0060
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5640
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    20.181
_exptl_absorpt_correction_T_max  0.3324
_exptl_absorpt_correction_T_min  0.0488
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   3.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.116
_refine_ls_R_factor_all          0.0106
_refine_ls_R_factor_gt           0.0105
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0077P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                175
_reflns_number_total             177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-192-34.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               1562946