Preparation and Crystal Structure of Sodium Tetraperoxidochromate(V)
MIKURIYA, Masahiro; HIROSHIMA, Shuichi; KOYAMA, Yoshiki; TERADA, Keisuke; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji; X-ray Structure Analysis Online 36 (2020) 3–5; doi:10.2116/xraystruct.36.3

data_1557469
_publ_section_title
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 Preparation and Crystal Structure of Sodium Tetraperoxidochromate(V)
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              3
_journal_page_last               5
_journal_paper_doi               10.2116/xraystruct.36.3
_journal_volume                  36
_journal_year                    2020
_chemical_formula_sum            'Cr H28 Na3 O22'
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_space_group_crystal_system      triclinic
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_cell_length_c                   8.9921(7)
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_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.927
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_min         2.518
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.903
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.340
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_refine_diff_density_max         0.339
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2036
_reflns_number_total             2310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            36_3_1.txt
_cod_data_source_block           CrSH111m_0m
_cod_depositor_comments
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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/current/J-STAGE/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 1557469.cif.
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_cod_database_code               1557469
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_shelx_res_checksum              96917
_shelx_hkl_checksum              47844