[Hydridotris(pyrazol-1-yl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''][5,10,15,20-tetrakis(4-methylphenyl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']samarium(III) toluene 1.75-solvate
He, Hongshan; He, Guishan; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2878–m2878; doi:10.1107/S1600536807053354

data_2216615
_publ_section_title
;[Hydridotris(pyrazol-1-yl)borato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''][5,10,15,20-tetrakis(4-methylphenyl)porphyrinato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']samarium(III)
 toluene 1.75-solvate
;
_journal_coeditor_code           LH2527
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2878
_journal_page_last               m2878
_journal_paper_doi               10.1107/S1600536807053354
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sm (C9 H10 B N6) (C48 H36 N4)], 1.75C7 H8'
_chemical_formula_moiety         'C57 H46 B N10 Sm, 1.75(C7 H8)'
_chemical_formula_sum            'C69.25 H60 B N10 Sm'
_chemical_formula_weight         1193.43
_chemical_name_systematic
;[Hydridotris(pyrazol-1-yl)borato-\k^3^N,N',N''][5,10,15,20-tetrakis(4-
methylphenyl)porphyrinato-\k^4^N,N',N'',N''']samarium(III)
 toluene 1.75-solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.3180(10)
_cell_angle_beta                 79.0640(10)
_cell_angle_gamma                61.2480(10)
_cell_formula_units_Z            4
_cell_length_a                   16.6210(2)
_cell_length_b                   16.5696(2)
_cell_length_c                   25.4414(3)
_cell_measurement_reflns_used    42602
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      1.46
_cell_volume                     5995.09(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2450
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         21056
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+6.7364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                17078
_reflns_number_total             21056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2527.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5995.10(12)
_cod_database_code               2216615
_cod_database_fobs_code          2216615