Complete denitrification of nitrate and nitrite to N<sub>2</sub> gas by samarium(II) iodide.
Marks, Walker R.; Baumgardner, Douglas F.; Reinheimer, Eric W.; Gilbertson, John D.; Chemical communications (Cambridge, England) 56 (2020) 11441–11444; doi:10.1039/d0cc04115g

data_7127128
_publ_section_title
;
 Complete denitrification of nitrate and nitrite to N<sub>2</sub> gas by
 samarium(II) iodide.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11441
_journal_page_last               11444
_journal_paper_doi               10.1039/d0cc04115g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'H52 O33 Sm6, 8(I), 8(H2 O)'
_chemical_formula_sum            'H68 I8 O41 Sm6'
_chemical_formula_weight         2641.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_computing_cell_refinement       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Pilatus P200K HPC detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -108.00  16.00   0.20    2.00    --  -18.60 -38.00-137.00  620
  2  \w     56.00  82.00   0.20    2.00    --   19.80  38.00  17.00  130
  3  \w    -12.00  64.00   0.20    2.00    --  -18.60  57.00 120.00  380
  4  \w    -51.00  64.00   0.20    2.00    --   19.80 -57.00  30.00  575
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0535041000
_diffrn_orient_matrix_UB_12      0.0100490000
_diffrn_orient_matrix_UB_13      -0.0059449000
_diffrn_orient_matrix_UB_21      -0.0087451000
_diffrn_orient_matrix_UB_22      -0.0443505000
_diffrn_orient_matrix_UB_23      -0.0160070000
_diffrn_orient_matrix_UB_31      -0.0102558000
_diffrn_orient_matrix_UB_32      -0.0146193000
_diffrn_orient_matrix_UB_33      0.0444565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16056
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.117
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_min         2.502
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.525
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.086
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.231
_refine_diff_density_max         2.308
_refine_diff_density_min         -3.467
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.369
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+102.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2631
_reflns_number_total             2644
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ortho_ago
_cod_depositor_comments
'Adding full bibliography for 7127127--7127129.cif.'
_cod_database_code               7127128
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88515