Bis(triethanolamine)strontium(II) bis(2,4-dinitrophenolate)
Poonia, Narinder Singh; Chhabra, Neera; Sheldrick, W. S.; Hundal, Geeta; Obrai, Sangeeta; Hundal, Maninder Singh; Acta Crystallographica Section C 55 (1999) 24–26; doi:10.1107/S0108270198010075

data_2008061
_publ_section_title
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 Bis(triethanolamine)strontium(II) bis(2,4-dinitrophenolate)
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              24
_journal_page_last               26
_journal_paper_doi               10.1107/S0108270198010075
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sr (C6 H15 N O3)2] (C6 H3 N2 O5)2'
_chemical_formula_moiety         'C12 H30 N2 O6 Sr 2+ , 2(C6 H3 N2 O5 1-)'
_chemical_formula_sum            'C24 H36 N6 O16 Sr'
_chemical_formula_weight         752.21
_chemical_name_systematic
'Bis(triethanolamine)strontium(II) bis(2,4-dinitrophenolate)'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.826(2)
_cell_length_b                   17.069(3)
_cell_length_c                   11.578(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1544.4(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_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  0.087
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2183
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      1.625
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.421
_refine_diff_density_min         -1.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.271
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.136
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc: w = 1/[\s^2^(Fo^2^)+(0.1520P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.279
_refine_ls_wR_factor_obs         0.191
_reflns_number_observed          1305
_reflns_number_total             2011
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1079.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1544.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008061