From BaCl2 to Ba(NO3)Cl: significantly enhanced birefringence derived from π-conjugated [NO3]
Chen, Zhen; Zeng, Hao; Han, Shujuan; Yang, Zhihua; Pan, Shilie; New Journal of Chemistry 45 (2021) 17544–17550; doi:10.1039/D1NJ03282H

data_7060927
_publ_section_title
;
 From BaCl2 to Ba(NO3)Cl: significantly enhanced birefringence derived
 from \p-conjugated [NO3]
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17544
_journal_page_last               17550
_journal_paper_doi               10.1039/D1NJ03282H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Ba Cl N O3'
_chemical_formula_sum            'Ba Cl N O3'
_chemical_formula_weight         234.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_date             2020-12-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9108(6)
_cell_length_b                   5.2991(4)
_cell_length_c                   8.3414(6)
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      27.421
_cell_measurement_theta_min      3.345
_cell_volume                     393.87(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4077
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.345
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.608
_exptl_absorpt_correction_T_max  0.5487
_exptl_absorpt_correction_T_min  0.3780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0743 before and 0.0566 after correction. 
The Ratio of minimum to maximum transmission is 0.6889. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.960
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                420
_reflns_number_total             478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03282h2.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060927.cif.
;
_cod_database_code               7060927
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.528
_shelx_estimated_absorpt_t_min   0.358
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'