Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate
Gioia, Michael; Crundwell, Guy; Westcott, Barry L.; IUCrData 3 (2018) x181454–; doi:10.1107/S2414314618014542

data_1550079
_publ_section_title
;
 Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III)
 trinitrate
;
_journal_coeditor_code           SJ4193
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181454
_journal_paper_doi               10.1107/S2414314618014542
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Sm (C11 H15 N7 O2) (H2 O)4] (N O3)3'
_chemical_formula_moiety         'C11 H23 N7 O6 Sm 3+, 3(N O3 -)'
_chemical_formula_sum            'C11 H23 N10 O15 Sm'
_chemical_formula_weight         685.74
_chemical_name_common            'Samarium(III) DAPSC nitrate tetrahydrate'
_chemical_name_systematic
;
Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 138.151(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0164(5)
_cell_length_b                   22.7494(3)
_cell_length_c                   15.0848(8)
_cell_measurement_reflns_used    23000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9430
_cell_measurement_theta_min      4.3400
_cell_volume                     2293.3(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.753
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            123615
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         37.381
_diffrn_reflns_theta_min         4.099
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         9028
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0649P)^2^+3.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                6975
_reflns_number_total             9028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4193sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2293.3(3)
_cod_database_code               1550079
_cod_database_fobs_code          1550079