Strontium nitride carbodiimide, Sr~4~N~2~(CN~2~)
Gál, Zoltán A.; Mallinson, Phillip M.; Clarke, Simon J.; Acta Crystallographica Section E 61 (2005) i221–i222; doi:10.1107/S1600536805030850

data_2206862
_publ_section_title
;
 Strontium nitride carbodiimide, Sr~4~N~2~(CN~2~)
;
_journal_coeditor_code           BR6219
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i221
_journal_page_last               i222
_journal_paper_doi               10.1107/S1600536805030850
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Sr4 N2 (C N2)'
_chemical_formula_moiety         'C N2, 2(N), 4(Sr)'
_chemical_formula_sum            'C N4 Sr4'
_chemical_formula_weight         418.53
_chemical_name_common            'Strontium nitride carbodiimide'
_chemical_name_systematic
;
 Strontium nitride carbodiimide
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_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                   12.2928(4)
_cell_length_b                   3.82610(10)
_cell_length_c                   14.3291(5)
_cell_measurement_reflns_used    43855
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      1.018
_cell_volume                     673.95(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14693
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         5.18
_exptl_absorpt_coefficient_mu    31.391
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.0617
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(Alcock, 1970)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.986
_refine_ls_extinction_coef       0.00093(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0142P)^2^+1.6092P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                942
_reflns_number_total             1156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6219.cif
_cod_data_source_block           I
_cod_database_code               2206862