Bis(2,4-dinitrophenolato)(triethanolamine)calcium(II)
Hundal (née Sood), G.; Martínez-Ripoll, M.; Hundal, M. S.; Poonia, N. S.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 1788–1791; doi:10.1107/S0108270195003714

data_2003932
_publ_section_title
;
 Bis(2,4-dinitrophenolato)(triethanolamine)calcium(II)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1788
_journal_page_last               1791
_journal_paper_doi               10.1107/S0108270195003714
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         '[Ca (C6 H3 N2 O5 )2 (C6 H15 N O3 )]'
_chemical_formula_sum            'C18 H21 Ca N5 O13'
_chemical_formula_weight         555.47
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.66(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.935(3)
_cell_length_b                   8.746(1)
_cell_length_c                   11.702(1)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     2335.9(5)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4605
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8299
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.579
_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         0.25
_refine_diff_density_min         -0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.178
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2122
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; PESOS (Mart\'inez-Ripoll & Cano, 1975) w = K/(a+b|F~o~|)^2^:
0<=F~o~<=6.0 a = 1.48, b = 0.19;
6.0<=F~o~<=15.5 a = 3.37, b = -0.12;
15.5<=F~o~ a = 0.97, b = 0.04
;
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2122
_reflns_number_total             4099
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1155.cif
_cod_data_source_block           na1155a
_cod_original_cell_volume        2335.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        '[Ca (C6 H3 N2 O5 )2 (C6 H15 N O3 )]'
_cod_database_code               2003932