Bis(triethanolamine)calcium 3,5-Dinitrobenzoate
; Acta Crystallographica C 52 (1996) 789–792; doi:10.1107/S010827019501434X

data_2004793
_publ_contact_author
;
Dr. Geeta Hundal
Instituto de Quimica Fisica, CSIC
Departamento de Cristalografia
Serrano 119
E-28006 Madrid
Spain
;
_publ_section_title
;
Bis(triethanolamine)calcium 3,5-Dinitrobenzoate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              789
_journal_page_last               792
_journal_paper_doi               10.1107/S010827019501434X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ca (C6 H15 N O3)2] (C7 H3 N2 O6)2'
_chemical_formula_moiety         'C26 H36 Ca N6 O18'
_chemical_formula_sum            'C26 H36 Ca N6 O18'
_chemical_formula_weight         760.68
_chemical_name_common
'Bis(trietanolamine)Ca(II) 3,5-dinitribenzoate'
_chemical_name_systematic
'Bis(trietanolamine)Ca(II) 3,5-dinitribenzoate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                106.49(3)
_cell_angle_beta                 99.47(2)
_cell_angle_gamma                93.370(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2894(9)
_cell_length_b                   14.221(4)
_cell_length_c                   17.324(5)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     1687.9(8)
_computing_cell_refinement       'LSUCRE (Appleman, 1995)'
_computing_data_collection       'Philips PW1100 softare'
_computing_data_reduction        'Xtal3.2 (Hall, Flack & Stewart, 1994)'
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  Xtal3.2
_computing_structure_refinement  Xtal3.2
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            5964
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      1.487
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.301
_refine_diff_density_min         -.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .123
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         .074
_refine_ls_shift/esd_mean        .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weighting scheme: PESOS (Martinez-Ripoll & Cano, 1975)'
_refine_ls_wR_factor_all         .116
_refine_ls_wR_factor_obs         .08
_reflns_number_observed          3828
_reflns_number_total             5964
_reflns_observed_criterion       refl_observed_if_F____>2_sigma(F___)
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_cod_database_code               2004793