Samarium 3,5-dinitrobenzoate dihydrate
Arici, Cengiz; Ülkü, Dinçer; Tahir, M. Nawaz; Ünaleroḡlu, Canan; Acta Crystallographica Section C 55 (1999) 198–200; doi:10.1107/S0108270198012323

data_2008124
_publ_section_title
;
 Samarium 3,5-dinitrobenzoate dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              198
_journal_page_last               200
_journal_paper_doi               10.1107/S0108270198012323
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Sm2 (C7 H3 N2 O6)6 (H2 O)4] ,  2H2 O'
_chemical_formula_moiety         'C42 H26 N12 O40 Sm2 . 2H2 O'
_chemical_formula_sum            'C42 H28 N12 O41 Sm2'
_chemical_formula_weight         1675.5
_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_type_scat_source           IntTabIV
_cell_angle_alpha                106.896(2)
_cell_angle_beta                 90.436(3)
_cell_angle_gamma                93.930(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2836(12)
_cell_length_b                   11.4842(13)
_cell_length_c                   13.7777(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.81
_cell_measurement_theta_min      11.46
_cell_volume                     1401.6(3)
_computing_data_collection       'CAD4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEP (Fair, 1990)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM (Fair, 1990)'
_computing_structure_solution    'Simpel-MolEN (Fair, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5655
_diffrn_reflns_theta_max         26.24
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         '1.374 (0.99 \%A from Sm)'
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4423
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.00022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [1/\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          4423
_reflns_number_total             5290
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1246.cif
_cod_data_source_block           sm2new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [1/\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = [1/\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C42 H26 N12 O40 Sm2 , H2 O'
_cod_database_code               2008124