[11,23-Dimethyl-15,19-diaza-3,7-diazoniatricyclo[19.3.1.1^9,13^]tetracosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-κ^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>,<i>O</i>']tris(nitrato-κ^2^<i>O</i>,<i>O</i>')samarium(III)
Amaury du Moulinet d'Hardemare; Christian Philouze; Olivier Jarjayes; Acta Crystallographica Section E 62 (2006) m227–m228; doi:10.1107/S1600536805041504

data_2208070
_publ_section_title
'[11,23-Dimethyl-15,19-diaza-3,7-diazoniatricyclo[19.3.1.1^9,13^]tetracosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-\k^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>,<i>O</i>']tris(nitrato-\k^2^<i>O</i>,<i>O</i>')samarium(III)'
_journal_coeditor_code           HB6266
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m227
_journal_page_last               m228
_journal_paper_doi               10.1107/S1600536805041504
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sm (N O3)3 (C24 H28 N4 O2)]'
_chemical_formula_moiety         'C24 H28 N7 O11 Sm'
_chemical_formula_sum            'C24 H28 N7 O11 Sm'
_chemical_formula_weight         740.93
_chemical_name_systematic
;
[11,23-Dimethyl-15,19-diaza-3,7-diazoniatricyclo[19.3.1.1^9,13^]trtracosa-
1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-doiolato-
\k^4^N^15^,N^19^,O,O']tris(nitrato-\k^2^O,O')samarium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.457(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7532(13)
_cell_length_b                   9.7237(5)
_cell_length_c                   19.1342(15)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      3.0
_cell_volume                     2838.2(4)
_computing_cell_refinement       'KappaCCD Software'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'Please supply'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.78
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  filter
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.081471
_diffrn_reflns_av_sigmaI/netI    0.180
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30402
_diffrn_reflns_theta_full        19.5
_diffrn_reflns_theta_max         20.50
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.608
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) +0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0793
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                4029
_reflns_number_total             6093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6266.cif
_cod_data_source_block           I
_cod_original_cell_volume        2838.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208070
_cod_database_fobs_code          2208070