Ba~14~Cu~2~In~4~N~7~, a new subnitride with isolated nitridocuprate groups and indium clusters
Yamane, Hisanori; Sasaki, Shinya; Kubota, Shunichi; Kajiwara, Takashi; Shimada, Masahiko; Acta Crystallographica Section C 58 (2002) i50–i52; doi:10.1107/S010827010200361X

data_2012637
_publ_section_title
;
 Ba~14~Cu~2~In~4~N~7~, a new subnitride with isolated nitridocuprate
 groups and indium clusters
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i50
_journal_page_last               i52
_journal_paper_doi               10.1107/S010827010200361X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Ba14 Cu2 In4 N7'
_chemical_formula_structural     'Ba Ba27 N6 (Cu N2)4 (In4)2'
_chemical_formula_sum            'Ba14 Cu2 In4 N7'
_chemical_formula_weight         2607.19
_chemical_name_common            'barium copper indium nitride'
_chemical_name_systematic
;
tetradecabarium dicopper tetraindium heptanitride
;
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.263(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3225(19)
_cell_length_b                   8.0089(17)
_cell_length_c                   21.651(5)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      0.96
_cell_volume                     1579.6(6)
_computing_cell_refinement       'SMART and SAINT'
_computing_data_collection       'SMART and SAINT (Bruker, 1999)'
_computing_data_reduction        'XPREP (Bruker, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w 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  0.098
_diffrn_reflns_av_sigmaI/netI    0.087
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15245
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    21.285
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (Reference?)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2174
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.67
_refine_diff_density_min         -4.01
_refine_ls_extinction_coef       0.00084(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.045
_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^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                3463
_reflns_number_total             5370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1579.7(6)
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               2012637
_cod_database_fobs_code          2012637