Crystal structure of barium tetracalcium bis(dinitridocobaltate(I)), BaCa~4~[CoN~2~]~2~
Bendyna, Joanna K.; Höhn, Peter; Prots, Yurii; Kniep, Rüdiger; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 167–168; doi:

data_8102971
_publ_section_title
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Crystal structure of barium tetracalcium bis(dinitridocobaltate(I)), 
BaCa~4~[CoN~2~]~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              167
_journal_page_last               168
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     BaCa4[CoN2]2
_chemical_formula_sum            'Ba0.5 Ca2 Co N2'
_chemical_formula_weight         235.78
_chemical_name_common
'barium tetracalcium bis[dinitridocobaltate(I)]'
_chemical_name_systematic
;
barium tetracalcium bis[dinitridocobaltate(I)]
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3422(3)
_cell_length_b                   8.3422(3)
_cell_length_c                   12.2201(8)
_cell_measurement_reflns_used    3906
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.1461
_cell_measurement_theta_min      1.6663
_cell_volume                     850.42(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'RIGAKU AFC7 & Mercury CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7340
_diffrn_reflns_theta_full        31.47
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    10.775
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .03
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00114(17)
_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   1.398
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0068P)^2^+3.7157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                706
_reflns_number_total             714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409921.cff
_cod_data_source_block           BaCa4Co2N4
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P4/ncc
_cod_original_formula_sum        'Ba0.50 Ca2 Co N2'
_cod_database_code               8102971