Cr(v)?Cr(v) dimers in Ae4[Cr2N6] (Ae = Ca and Sr)
Bailey, Mark S.; DiSalvo, Francis J.; Dalton Transactions  (2003) 2621–; doi:10.1039/b302015k

data_7012864
_publ_section_title
;
 Cr(v)?Cr(v) dimers in Ae4[Cr2N6] (Ae = Ca and Sr)
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2621
_journal_paper_doi               10.1039/b302015k
_journal_year                    2003
_chemical_formula_sum            'Ca2 Cr N3'
_chemical_formula_weight         174.19
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.619(2)
_cell_angle_beta                 68.012(2)
_cell_angle_gamma                63.969(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5565(6)
_cell_length_b                   5.7202(5)
_cell_length_c                   6.3282(6)
_cell_measurement_temperature    173(2)
_cell_volume                     165.39(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.730
_diffrn_measured_fraction_theta_max 0.730
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2454
_diffrn_reflns_theta_full        37.10
_diffrn_reflns_theta_max         37.10
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    6.311
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.3650
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             170
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0511P)^2^+0.2050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                1154
_reflns_number_total             1244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302015k.txt
_cod_data_source_block           Ca4Cr2N6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012864