"Two in one": an unprecedented mixed anion, Ba<sub>2</sub>(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)(CNO), with the coexistence of isolated sp and sp<sup>2</sup>π-conjugated groups.
Tang, Jian; Liang, Fei; Meng, Xianghe; Kang, Kaijin; Zeng, Tixian; Yin, Wenlong; Xia, Mingjun; Lin, Zheshuai; Kang, Bin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14246–14250; doi:10.1039/c9dt03337h

data_7700986
_publ_section_title
;
 &quot;Two in one&quot;: an unprecedented mixed anion,
 Ba<sub>2</sub>(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)(CNO), with the
 coexistence of isolated sp and sp<sup>2</sup>\p-conjugated groups.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14246
_journal_page_last               14250
_journal_paper_doi               10.1039/c9dt03337h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C2 Ba N2 O2'
_chemical_formula_weight         221.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-24 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                82.146(3)
_cell_angle_beta                 75.303(4)
_cell_angle_gamma                60.689(4)
_cell_formula_units_Z            4
_cell_length_a                   7.0743(3)
_cell_length_b                   7.0882(3)
_cell_length_c                   9.0679(4)
_cell_measurement_reflns_used    2777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2960
_cell_measurement_theta_min      3.2770
_cell_volume                     383.47(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Rigaku
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4148
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    10.199
_exptl_crystal_density_diffrn    3.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             392
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0023(5)
_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   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0233P)^2^+0.3859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                1423
_reflns_number_total             1565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03337h2.cif
_cod_data_source_block           a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700986.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700986