#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009841.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009841
loop_
_publ_author_name
'Inoue, M.B.'
'Inoue, M.'
'Fernando, Q.'
_publ_section_title
;
 Yttrium(III) and lanthanum(III) complexes of a 15-membered macrocycle
 with three pendant carboxymethyl groups
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1037
_journal_page_last               1040
_journal_paper_doi               10.1107/S0108270193011151
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C32 H48 N10 O16 Y2,16(H2 O)'
_chemical_formula_sum            'C32 H80 N10 O32 Y2'
_chemical_formula_weight         1294.86
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.316(2)
_cell_length_b                   19.075(2)
_cell_length_c                   15.607(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     5452.7(11)
_diffrn_measurement_device       'Syntex-Nicolet P2₁'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5343
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.23
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.41(9)
_refine_diff_density_min         -0.42(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    'noref, included as riding atoms'
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2108
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2108
_reflns_number_total             4800
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            br1049.cif
_cod_data_source_block           br1049_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5453(2)
_cod_database_code               2009841
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Y .42741(4) .45211(5) .30519(5)
O(1) .5519(3) .4713(3) .3479(3)
O(2) .6356(3) .5540(3) .5624(3)
O(3) .4106(3) .4444(3) .1568(4)
O(4) .4008(4) .4932(4) .0270(4)
O(5) .3245(3) .5200(3) .2800(4)
O(6) .2315(3) .5857(4) .3289(4)
O(7) .5000(3) .6395(3) .7481(4)
O(8) .4116(3) .7173(3) .7224(4)
N(1) .4975(4) .5459(4) .2179(4)
N(2) .4237(4) .5836(4) .3786(4)
N(3) .5314(4) .6564(4) .5715(4)
N(4) .6828(4) .5980(4) .4396(4)
N(5) .6684(4) .4932(4) .3009(4)
C(1) .5960(5) .4896(5) .2910(5)
C(2) .5679(5) .5105(5) .2032(5)
C(3) .5110(5) .6128(5) .2635(5)
C(4) .4451(4) .6363(4) .3137(5)
C(5) .4715(4) .5831(4) .4560(5)
C(6) .4668(5) .6486(5) .5141(5)
C(7) .5973(5) .6692(5) .5210(6)
C(8) .6400(4) .6010(5) .5080(5)
C(9) .7358(4) .5432(5) .4263(6)
C(10) .7035(5) .4761(5) .3829(6)
C(11) .4601(5) .5589(5) .1363(5)
C(12) .4211(5) .4934(5) .1041(5)
C(13) .3462(4) .5970(5) .3992(5)
C(14) .2986(5) .5660(5) .3314(5)
C(15) .5162(5) .7162(5) .6297(5)
C(16) .4717(5) .6889(5) .7051(5)
O(w1) .3383(3) .3642(3) .2827(4)
O(w2) .1211(3) .3681(4) .4741(4)
O(w3) .4871(4) .3155(4) .0772(5)
O(w4) .3588(5) .1361(5) .4749(5)
O(w5) .1785(4) .2123(5) .1126(6)
O(w6) .2946(4) .3090(5) .1217(5)
O(w7) .2002(4) .3303(6) .3342(5)
O(w8) .3398(6) .1888(6) .2084(7)
H(n4) .678 .634 .397
H(n5) .698 .508 .254
H(2a) .601 .542 .176
H(2b) .561 .470 .169
H(3a) .524 .647 .222
H(3b) .550 .606 .302
H(4a) .456 .679 .342
H(4b) .406 .643 .275
H(5a) .521 .578 .438
H(5b) .458 .544 .490
H(6a) .463 .689 .478
H(6b) .424 .645 .549
H(7a) .627 .702 .550
H(7b) .584 .687 .467
H(9a) .755 .531 .481
H(9b) .774 .561 .391
H(10a) .742 .444 .372
H(10b) .669 .455 .420
H(11a) .495 .574 .095
H(11b) .425 .595 .145
H(13a) .338 .646 .402
H(13b) .334 .576 .453
H(15a) .490 .751 .600
H(15b) .561 .735 .650
H(w1a) .299 .365 .332
H(w1b) .332 .365 .208
H(w2a) .068 .349 .457
H(w2b) .117 .419 .499
H(w3a) .499 .332 .144
H(w3b) .525 .316 .052
H(w4a) .332 .149 .517
H(w4b) .385 .082 .498
H(w5a) .186 .249 .064
H(w6a) .316 .252 .143
H(w7a) .199 .382 .333
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Y O(1) 2.403(5) yes
Y O(2) 2.370(5) yes
Y O(3) 2.342(5) yes
Y O(5) 2.320(6) yes
Y O(7) 2.348(6) yes
Y N(1) 2.589(7) yes
Y N(2) 2.759(7) yes
Y N(3) 2.926(7) yes
Y O(w1) 2.367(6) yes
O(1) C(1) 1.250(10) yes
O(2) C(8) 1.240(10) yes
O(3) C(12) 1.260(10) yes
O(4) C(12) 1.260(10) yes
O(5) C(14) 1.280(10) yes
O(6) C(14) 1.290(10) yes
O(7) C(16) 1.270(10) yes
O(8) C(16) 1.260(10) yes
N(1) C(2) 1.470(10) no
N(1) C(3) 1.480(10) no
N(4) H(n4) .950(7) no
N(5) H(n5) .950(7) no
C(2) H(2a) .950(9) no
C(2) H(2b) .950(9) no
C(3) H(3a) .950(9) no
C(3) H(3b) .950(9) no
C(4) H(4a) .950(8) no
C(4) H(4b) .950(8) no
C(5) H(5a) .950(8) no
C(5) H(5b) .950(8) no
C(6) H(6a) .950(9) no
C(6) H(6b) .950(8) no
C(7) H(7a) .950(9) no
C(7) H(7b) .950(9) no
C(9) H(9b) .950(8) no
C(10) H(10a) .950(9) no
C(10) H(10b) .950(9) no
N(1) C(11) 1.470(10) no
N(2) C(4) 1.480(10) no
N(2) C(5) 1.490(10) no
N(2) C(13) 1.480(10) no
N(3) C(6) 1.490(10) no
N(3) C(7) 1.460(10) no
N(3) C(15) 1.480(10) no
N(4) C(8) 1.330(10) yes
N(4) C(9) 1.440(10) no
N(5) C(1) 1.340(10) yes
N(5) C(10) 1.470(10) no
C(1) C(2) 1.520(10) no
C(3) C(4) 1.510(10) no
C(5) C(6) 1.550(10) no
C(7) C(8) 1.530(10) no
C(9) C(10) 1.560(10) no
C(11) C(12) 1.520(10) no
C(13) C(14) 1.490(10) no
C(15) C(16) 1.520(10) no
C(11) H(11a) .950(9) no
C(11) H(11b) .950(9) no
C(13) H(13a) .950(10) no
C(13) H(13b) .950(9) no
C(15) H(15a) .950(9) no
C(15) H(15b) .950(8) no
O(w1) H(w1a) 1.056(6) no
O(w1) H(w1b) 1.175(6) no
O(w2) H(w2a) 1.076(6) no
O(w2) H(w2b) 1.051(7) no
O(w3) H(w3a) 1.112(7) no
O(w3) H(w3b) .800(7) no
O(w4) H(w4a) .860(8) no
O(w4) H(w4b) 1.188(9) no
O(w5) H(w5a) 1.033(9) no
O(w6) H(w6a) 1.202(9) no
O(w7) H(w7a) .980(10) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(9) N(4) C(8) O(2) -7.9(1.3) yes
C(9) N(4) C(8) C(7) 168.7(0.7) yes
C(10) N(5) C(1) O(1) -0.6(1.4) yes
C(10) N(5) C(1) C(2) 178.7(0.8) yes
