data_2008219
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  324
_journal_page_last  326
_publ_section_title
;
Dicalcium triacetate nitrate dihydrate
;
loop_
_publ_author_name
  'Cooksey, Brian G.'
  'Gibson, Lorraine T.'
  'Kennedy, Alan R.'
  'Littlejohn, David'
  'Stewart, Lesley'
  'Tennent, Norman H.'
_chemical_formula_sum  'C6 H13 Ca2 N O11'
_chemical_formula_iupac  '[Ca2 (C2 H3 O2)3 (N O3)(H2 O)2]'
_chemical_formula_weight  355.33
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  17.882(5)
_cell_length_b  6.8049(9)
_cell_length_c  11.712(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1425.2(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.656
_diffrn_ambient_temperature  295(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ca1 0.65158(4) 0.7500 -0.02145(5) 0.02159(19) Uani d S 1 . . Ca
  Ca2 0.65523(4) 0.2500 -0.20017(5) 0.02066(19) Uani d S 1 . . Ca
  O1 0.65918(10) 1.0907(2) -0.00611(14) 0.0339(4) Uani d . 1 . . O
  O2 0.59956(13) 0.7500 0.1680(2) 0.0314(6) Uani d S 1 . . O
  O3 0.47574(14) 0.7500 0.1655(2) 0.0429(7) Uani d S 1 . . O
  O4 0.52272(18) 0.8247(6) -0.0607(3) 0.0426(11) Uani d P 0.50 . . O
  O5 0.64907(10) 0.5901(2) -0.22059(14) 0.0341(5) Uani d . 1 . . O
  O6 0.78649(18) 0.3096(5) -0.1649(3) 0.0348(10) Uani d P 0.50 . . O
  O7 0.73624(15) 0.2500 -0.3844(2) 0.0434(7) Uani d S 1 . . O
  O8 0.62093(16) 0.2500 -0.4285(3) 0.0558(9) Uani d S 1 . . O
  O9 0.70715(17) 0.2500 -0.5604(2) 0.0589(10) Uani d S 1 . . O
  N1 0.68643(17) 0.2500 -0.4597(3) 0.0323(7) Uani d S 1 . . N
  C1 0.65995(18) 1.2500 0.0473(3) 0.0228(7) Uani d S 1 . . C
  C2 0.6622(3) 1.2500 0.1752(3) 0.0449(11) Uani d S 1 . . C
  H2A 0.7022 1.1671 0.2009 0.067 Uiso calc PR 0.50 . . H
  H2B 0.6155 1.2014 0.2044 0.067 Uiso calc PR 0.50 . . H
  H2C 0.6702 1.3815 0.2022 0.067 Uiso calc PR 0.50 . . H
  C3 0.5372(2) 0.7500 0.2122(3) 0.0444(11) Uani d S 1 . . C
  C4 0.5347(3) 0.8783(13) 0.3268(5) 0.073(2) Uani d P 0.50 . . C
  H4A 0.4990 0.9826 0.3182 0.110 Uiso calc PR 0.50 . . H
  H4B 0.5833 0.9329 0.3412 0.110 Uiso calc PR 0.50 . . H
  H4C 0.5203 0.7961 0.3897 0.110 Uiso calc PR 0.50 . . H
  C5 0.6427(2) 0.7500 -0.2719(3) 0.0279(8) Uani d S 1 . . C
  C6 0.6289(4) 0.7500 -0.3989(3) 0.0676(16) Uani d S 1 . . C
  H6A 0.6675 0.6762 -0.4364 0.101 Uiso calc PR 0.50 . . H
  H6B 0.6292 0.8827 -0.4267 0.101 Uiso calc PR 0.50 . . H
  H6C 0.5812 0.6911 -0.4145 0.101 Uiso calc PR 0.50 . . H
  H4D 0.5162 0.9304 -0.0936 0.052 Uiso d P 0.50 . . H
  H4E 0.5014 0.8259 0.0184 0.052 Uiso d P 0.50 . . H
  H6D 0.7877 0.4469 -0.1338 0.042 Uiso d P 0.50 . . H
  H6E 0.8182 0.2500 -0.2174 0.042 Uiso d S 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ca1 0.0230(3) 0.0214(4) 0.0204(4) 0.000 -0.0005(3) 0.000
  Ca2 0.0216(3) 0.0210(4) 0.0194(3) 0.000 0.0012(3) 0.000
  O1 0.0560(11) 0.0216(10) 0.0240(8) -0.0004(8) -0.0013(8) -0.0022(7)
  O2 0.0190(12) 0.0513(17) 0.0238(12) 0.000 0.0032(9) 0.000
  O3 0.0203(13) 0.075(2) 0.0333(13) 0.000 -0.0010(10) 0.000
  O4 0.0293(17) 0.063(3) 0.0353(17) 0.0024(16) 0.0002(14) 0.0115(18)
  O5 0.0511(11) 0.0236(10) 0.0277(9) 0.0005(8) 0.0001(8) 0.0014(8)
  O6 0.0256(16) 0.049(3) 0.0301(15) -0.0022(14) 0.0053(13) -0.0067(16)
  O7 0.0341(15) 0.070(2) 0.0260(13) 0.000 -0.0012(11) 0.000
  O8 0.0278(14) 0.073(2) 0.067(2) 0.000 0.0136(15) 0.000
  O9 0.0427(16) 0.114(3) 0.0196(13) 0.000 -0.0001(13) 0.000
  N1 0.0297(16) 0.0319(17) 0.0352(16) 0.000 0.0069(13) 0.000
  C1 0.0203(16) 0.0285(17) 0.0196(15) 0.000 -0.0006(12) 0.000
  C2 0.075(3) 0.039(2) 0.0211(18) 0.000 -0.0060(18) 0.000
  C3 0.0207(17) 0.088(3) 0.0244(18) 0.000 0.0010(14) 0.000
  C4 0.029(3) 0.141(7) 0.050(3) -0.003(4) 0.008(3) -0.041(4)
  C5 0.038(2) 0.0241(17) 0.0219(16) 0.000 -0.0006(14) 0.000
  C6 0.131(5) 0.046(3) 0.026(2) 0.000 -0.016(3) 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ca1 O1 . 2.329(2) yes
  Ca1 O1 6_575 2.329(2) no
  Ca1 O4 . 2.404(3) yes
  Ca1 O4 6_575 2.404(3) ?
  Ca1 O2 . 2.406(3) yes
  Ca1 O9 7_766 2.567(3) yes
  Ca1 O7 7_766 2.569(3) yes
  Ca1 O5 . 2.574(2) yes
  Ca1 O5 6_575 2.574(2) no
  Ca1 C5 . 2.938(4) ?
  Ca1 N1 7_766 2.986(3) ?
  Ca1 Ca2 . 3.9953(8) ?
  Ca2 O5 6_565 2.329(2) no
  Ca2 O5 . 2.329(2) yes
  Ca2 O3 5_665 2.377(3) yes
  Ca2 O6 . 2.418(3) yes
  Ca2 O6 6_565 2.418(3) ?
  Ca2 O1 6_575 2.519(2) yes
  Ca2 O1 1_545 2.519(2) no
  Ca2 O7 . 2.599(3) yes
  Ca2 O8 . 2.744(4) yes
  Ca2 C1 1_545 2.900(4) ?
  Ca2 N1 . 3.090(4) ?
  Ca2 Ca1 1_545 3.9953(8) ?
  O1 C1 . 1.252(2) ?
  O1 Ca2 1_565 2.519(2) ?
  O2 C3 . 1.230(4) ?
  O3 C3 . 1.227(4) ?
  O3 Ca2 5_665 2.377(3) ?
  O4 O4 6_575 1.017(8) ?
  O5 C5 . 1.248(2) ?
  O6 O6 6_565 0.811(7) ?
  O7 N1 . 1.253(4) ?
  O7 Ca1 7_755 2.569(3) ?
  O8 N1 . 1.227(4) ?
  O9 N1 . 1.236(4) ?
  O9 Ca1 7_755 2.567(3) ?
  N1 Ca1 7_755 2.986(3) ?
  C1 O1 6_585 1.252(2) ?
  C1 C2 . 1.498(5) ?
  C1 Ca2 1_565 2.900(4) ?
  C3 C4 . 1.602(7) ?
  C3 C4 6_575 1.602(7) ?
  C5 O5 6_575 1.248(2) ?
  C5 C6 . 1.508(5) ?