Crystal structure of diaqua-(N-(1-(pyrazin-2-yl)ethylidene)nicotinohydrazonato-κ3 N,N′,O)-bis(nitrato-κ2 O,O′)samarium(III), C12H14N7O9Sm
Mao, Xianjie; Li, Chuntong; Xu, Gaoyuan; Li, Huijun; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 801–802; doi:10.1515/ncrs-2017-0434

data_8106300
_publ_section_title
;
 Crystal structure of
 diaqua-(N-(1-(pyrazin-2-yl)ethylidene)nicotinohydrazonato-\k3
 N,N&#x2032;,O)-bis(nitrato-\k2 O,O&#x2032;)samarium(III), C12H14N7O9Sm
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              801
_journal_page_last               802
_journal_paper_doi               10.1515/ncrs-2017-0434
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C12 H14 N7 O9 Sm'
_chemical_formula_sum            'C12 H14 N7 O9 Sm'
_chemical_formula_weight         550.65
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 108.409(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.770(3)
_cell_length_b                   7.7185(16)
_cell_length_c                   15.165(3)
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     1862.5(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9083
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.560
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  0.5655
_exptl_absorpt_correction_T_min  0.4454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       Block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0297P)^2^+0.1369P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2972
_reflns_number_total             3264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0434_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1862.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106300
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.566
_shelxl_version_number           2013-2
_shelx_res_checksum              19920
_shelx_hkl_checksum              74696