Dimeric Aqua(3,5-dinitrobenzoato)(triethylene glycol)calcium(II) 3,5-Dinitrobenzoate Hydrate
; Acta Crystallographica C 52 (1996) 786–789; doi:10.1107/S0108270195013187

data_2004717
_publ_section_title
;
Dimeric Aqua(3,5-dinitrobenzoato)(triethylene glycol)calcium(II)
3,5-Dinitrobenzoate Hydrate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              786
_journal_page_last               789
_journal_paper_doi               10.1107/S0108270195013187
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ca1 (C7 H3 N2 O6)(C6 H14 O4)(H2 O1)](C7 H3 N2 O6), H2 O1'
_chemical_formula_sum            'C20 H24 Ca N4 O18'
_chemical_formula_weight         648.49
_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                106.62(3)
_cell_angle_beta                 88.96(2)
_cell_angle_gamma                114.32(5)
_cell_formula_units_Z            2
_cell_length_a                   13.939(7)
_cell_length_b                   12.210(8)
_cell_length_c                   9.298(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1372.8(14)
_computing_cell_refinement       'LSUCRE (Appleman, 1995)'
_computing_data_collection       'Phillips PW1100 software'
_computing_data_reduction        'XRAY80 (Stewart, 1976)'
_computing_molecular_graphics    'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  XRAY80
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4864
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      1.582
_exptl_crystal_density_method    'flotation in water/KI'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         1915
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weighting scheme: PESOS (Martinez-Ripoll & Cano, 1975)'
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1915
_reflns_number_total             4358
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1013.cif
_cod_data_source_block           de1013a
_cod_database_code               2004717