Crystal growth and redetermination of strontium nitride iodide, Sr~2~NI
Bailey, Andrew S.; Gregory, Duncan H.; Hubberstey, Peter; Wilson, Claire; Acta Crystallographica Section E 63 (2007) i177–i177; doi:10.1107/S1600536807039797

data_2215222
_publ_section_title
;
 Crystal growth and redetermination of strontium nitride iodide,
 Sr~2~NI
;
_journal_coeditor_code           MG2033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i177
_journal_page_last               i177
_journal_paper_doi               10.1107/S1600536807039797
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'I N Sr2'
_chemical_formula_sum            'I N Sr2'
_chemical_formula_weight         316.15
_chemical_name_common            'Strontium nitride iodide'
_chemical_name_systematic        'Distrontium nitride iodide'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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            3
_cell_length_a                   4.0049(6)
_cell_length_b                   4.0049(6)
_cell_length_c                   23.055(7)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      5.3
_cell_volume                     320.24(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction
'SAINT (Bruker, 2002) and SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>,  2004) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            682
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         5.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.991
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0608
_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^)+(0.1578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                163
_reflns_number_total             165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2215222
_cod_database_fobs_code          2215222