(2,5,8,11,14-Pentaoxapentadecane-κ^5^<i>O</i>)bis(2,4,6-trinitrophenolato-<i>O</i>^1^,<i>O</i>^2^)calcium(II)
Poonia, Narinder Singh; Hundal,Geeta; Obrai, Sangeeta; Hundal, Maninder Singh; Acta Crystallographica Section C 55 (1999) 26–28; doi:10.1107/S0108270198005721

data_2008062
_publ_section_title
(2,5,8,11,14-Pentaoxapentadecane-\k^5^<i>O</i>)bis(2,4,6-trinitrophenolato-<i>O</i>^1^,<i>O</i>^2^)calcium(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              26
_journal_page_last               28
_journal_paper_doi               10.1107/S0108270198005721
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ca (C6 H2 N3 O7)2 (C10 H22 O5)]'
_chemical_formula_moiety         'C22 H26 Ca N6 O19'
_chemical_formula_sum            'C22 H26 Ca N6 O19'
_chemical_formula_weight         718.57
_chemical_name_systematic
'2,5,8,11,14-pentaoxapentadecanecalcium(II) (2,4,6-trinitrophenolate)'
_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           SHELXL
_cell_angle_alpha                99.79(3)
_cell_angle_beta                 95.90(3)
_cell_angle_gamma                102.93(3)
_cell_formula_units_Z            2
_cell_length_a                   8.736(2)
_cell_length_b                   9.655(2)
_cell_length_c                   18.773(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1504.4(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XPREP in SHELXTL/PC (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4296
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0975P)^2^+0.3048P] where P =
 (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.187
_refine_ls_wR_factor_obs         0.152
_reflns_number_observed          2586
_reflns_number_total             3835
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1081.cif
_cod_data_source_block           capicgly
_cod_original_cell_volume        1504.4(5)
_cod_database_code               2008062