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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101429.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101429
loop_
_publ_author_name
'Schreuer, Jürgen'
'Haussühl, Eiken'
_publ_section_title
;
Crystal structure of bis(rubidium) hydrogen nitrilotriacetate dihydrate, 
Rb₂(NH(CH₂COO)₃) · 2H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_page_last               70
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C6 H11 N O8 Rb2'
_chemical_formula_structural     'Rb2 (N H(C H2 C O O)3) (H2O)2'
_chemical_formula_sum            'C6 H11 N O8 Rb2'
_chemical_formula_weight         396.10
_chemical_name_common
'bis(rubidium)hydrogen nitrilotriacetate dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.740(3)
_cell_length_b                   16.151(8)
_cell_length_c                   13.290(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1210.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.173
_refine_ls_R_factor_obs          0.0286
_refine_ls_wR_factor_obs         0.0565
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rb1 Rb 0.19520(6) 0.06905(2) 0.39949(3) 0.03406(12) Uani 1 d . .
Rb2 Rb 0.77786(6) 0.21392(2) 0.58187(3) 0.03837(13) Uani 1 d . .
N1 N 0.5619(5) 0.0741(2) 0.8242(2) 0.0226(5) Uani 1 d . .
C11 C 0.6576(7) 0.1230(2) 0.9175(2) 0.0296(8) Uani 1 d . .
C12 C 0.3365(6) 0.1089(2) 0.7664(3) 0.0298(7) Uani 1 d . .
C13 C 0.5308(6) -0.0147(2) 0.8501(3) 0.0299(8) Uani 1 d . .
C14 C 0.7569(6) 0.2053(2) 0.8931(3) 0.0338(8) Uani 1 d . .
C15 C 0.3043(6) 0.0813(2) 0.6547(2) 0.0254(7) Uani 1 d . .
C16 C 0.7678(6) -0.0588(2) 0.8794(3) 0.0304(8) Uani 1 d . .
O14B O 0.7844(5) 0.2577(2) 0.9638(2) 0.0504(7) Uani 1 d . .
O14A O 0.8116(5) 0.2138(2) 0.8074(2) 0.0529(8) Uani 1 d . .
O15A O 0.4883(4) 0.06563(14) 0.6207(2) 0.0334(6) Uani 1 d . .
O15B O 0.0956(4) 0.07991(15) 0.6071(2) 0.0346(6) Uani 1 d . .
O16B O 0.9223(5) -0.0399(2) 0.8276(2) 0.0444(6) Uani 1 d . .
O16A O 0.7829(5) -0.1116(2) 0.9476(2) 0.0468(7) Uani 1 d . .
OW1 O 0.3121(7) 0.3092(3) 0.6582(3) 0.0586(9) Uani 1 d . .
OW2 O 0.6821(7) 0.1670(2) 0.3491(3) 0.0622(9) Uani 1 d . .
HN1 H 0.6703(64) 0.0790(21) 0.7851(27) 0.029(10) Uiso 1 d . .
H11A H 0.5310(66) 0.1284(22) 0.9557(27) 0.039(10) Uiso 1 d . .
H11B H 0.7869(67) 0.0936(21) 0.9573(28) 0.032(10) Uiso 1 d . .
H12A H 0.2105(74) 0.0909(23) 0.7983(30) 0.042(11) Uiso 1 d . .
H12B H 0.3571(62) 0.1719(23) 0.7682(25) 0.033(9) Uiso 1 d . .
H13A H 0.4398(67) -0.0390(23) 0.7937(30) 0.038(10) Uiso 1 d . .
H13B H 0.4322(58) -0.0168(20) 0.9047(25) 0.027(9) Uiso 1 d . .
HW1A H 0.2929(86) 0.2859(31) 0.6073(39) 0.064(19) Uiso 1 d . .
HW1B H 0.3870(86) 0.3560(33) 0.6539(34) 0.066(16) Uiso 1 d . .
HW2A H 0.7333(83) 0.1802(31) 0.2964(42) 0.065(17) Uiso 1 d . .
HW2B H 0.5639(110) 0.1987(40) 0.3396(47) 0.106(25) Uiso 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O15A 2.876(2) 3_656 ?
Rb1 O15B 2.919(2) 3_556 ?
Rb1 O15B 2.919(3) . ?
Rb1 O14B 2.942(3) 4_565 ?
Rb1 O16B 3.008(3) 3_656 ?
Rb1 O15A 3.116(3) . ?
Rb1 OW2 3.304(4) 1_455 ?
Rb1 C15 3.341(3) . ?
Rb1 OW2 3.379(4) . ?
Rb1 C14 3.663(4) 4_565 ?
Rb1 C15 3.727(3) 3_556 ?
Rb1 Rb2 4.3740(10) 1_455 ?
Rb1 HW2B 3.18(6) . ?
Rb2 O15B 2.811(2) 1_655 ?
Rb2 O16A 2.856(3) 2_656 ?
Rb2 O14A 2.966(3) . ?
Rb2 O15A 3.010(2) . ?
Rb2 O14B 3.018(3) 4_565 ?
Rb2 OW2 3.135(4) . ?
Rb2 OW1 3.391(4) . ?
Rb2 OW1 3.419(4) 1_655 ?
Rb2 O14B 3.569(3) 4_665 ?
Rb2 C15 3.689(3) 1_655 ?
Rb2 C15 3.720(3) . ?
Rb2 C16 3.721(3) 2_656 ?
Rb2 HW1A 3.09(5) . ?
Rb2 HW2B 3.24(6) . ?
N1 C11 1.489(4) . ?
N1 C12 1.492(4) . ?
N1 C13 1.492(4) . ?
N1 HN1 0.88(4) . ?
C11 C14 1.503(5) . ?
C11 H11A 0.96(4) . ?
C11 H11B 0.96(4) . ?
C12 C15 1.530(5) . ?
C12 H12A 0.95(4) . ?
C12 H12B 1.02(4) . ?
C13 C16 1.523(5) . ?
C13 H13A 0.92(4) . ?
C13 H13B 1.00(3) . ?
C14 O14A 1.241(5) . ?
C14 O14B 1.252(4) . ?
C14 Rb1 3.663(4) 4_666 ?
C15 O15A 1.245(4) . ?
C15 O15B 1.251(4) . ?
C15 Rb2 3.689(3) 1_455 ?
C15 Rb1 3.727(3) 3_556 ?
C16 O16A 1.236(4) . ?
C16 O16B 1.253(4) . ?
C16 Rb2 3.721(3) 2_646 ?
O14B Rb1 2.942(3) 4_666 ?
O14B Rb2 3.018(3) 4_666 ?
O14B Rb2 3.569(3) 4_566 ?
O15A Rb1 2.876(2) 3_656 ?
O15B Rb2 2.811(2) 1_455 ?
O15B Rb1 2.919(2) 3_556 ?
O16B Rb1 3.007(3) 3_656 ?
O16A Rb2 2.856(3) 2_646 ?
OW1 Rb2 3.419(4) 1_455 ?
OW1 HW1A 0.76(5) . ?
OW1 HW1B 0.88(5) . ?
OW2 Rb1 3.304(4) 1_655 ?
OW2 HW2A 0.83(6) . ?
OW2 HW2B 0.84(6) . ?
