Structure, polymorphism and luminescence of cyanate iodides MI(OCN) (M = Ba, Eu, and Sr).
Siai, Amira; Hämmerle, Luzian; Ströbele, Markus; Enseling, David; Jüstel, Thomas; Meyer, Hans-Jürgen; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14133–14139; doi:10.1039/d0dt02126a

data_7705417
_publ_section_title
;
 Structure, polymorphism and luminescence of cyanate iodides MI(OCN) (M =
 Ba, Eu, and Sr).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14133
_journal_page_last               14139
_journal_paper_doi               10.1039/d0dt02126a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C1 N1 O1, (I), (Ba)'
_chemical_formula_structural     'Ba 1 C 1 I 1 N 1 O 1'
_chemical_formula_sum            'C Ba I N O'
_chemical_formula_weight         306.2485
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_update_record
;
2020-01-14 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.69275(2)
_cell_length_b                   13.19368(7)
_cell_length_c                   6.65023(3)
_cell_measurement_temperature    298
_cell_volume                     499.488(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_diffrn_measurement_device_type  StadIP
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    109.125
_exptl_crystal_colour            White
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        7659
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     7
_pd_proc_ls_prof_R_factor        3.2320
_pd_proc_ls_prof_wR_expected     4.6338
_pd_proc_ls_prof_wR_factor       4.6908
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.0123
_refine_ls_number_parameters     43
_refine_ls_number_reflns         234
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.6598
_refine_ls_shift/su_max          0.0000
_cod_data_source_file            d0dt02126a15.cif
_cod_data_source_block           BaI(OCN)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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 7705416--7705419.cif.
;
_cod_original_formula_sum        'C1 Ba1 I1 N1 O1'
_cod_database_code               7705417
_pd_proc_ls_prof_cr_factor       12.8240
_pd_proc_ls_prof_cwr_factor      11.4794
_pd_proc_ls_prof_cwr_expected    11.3399
_pd_proc_ls_prof_chi2            1.0248
_pd_proc_ls_prof_echi2           1.1309