#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/67/2006737.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_2006737
loop_
_publ_author_name
'Masters, Vanessa'
'Gahan, Lawrence R.'
'Kennard, Colin H. L.'
_publ_section_title
;
 Calcium Potassium Tris(oxalato-O¹,O²)chromate(III)
 Pentahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1576
_journal_page_last               1577
_journal_paper_doi               10.1107/S0108270197007762
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Ca K [Cr (C2 O4)3] , 5H2 O'
_chemical_formula_sum            'C6 H10 Ca Cr K O17'
_chemical_formula_weight         485.32
_chemical_name_systematic
;
Calcium Potassium Tris(oxalato)chromate(III) Pentahydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.923(4)
_cell_length_b                   11.1140(10)
_cell_length_c                   13.548(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1622.1(8)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1985)'
_computing_data_reduction        'XTAL3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'PLATON96 (Spek, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4 MicroVAX-controlled'
_diffrn_measurement_method       'θ/ω scans'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3006
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type
;
empirical \y scan (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'well formed needle'
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0464P)²+2.1859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_obs         .087
_reflns_number_observed          2497
_reflns_number_total             2849
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1140.cif
_cod_data_source_block           1039
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^+2.1859P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^+2.1859P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006737
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cr1 -.09514(4) .59296(4) .17664(3) .02144(14) Uani d . 1 . Cr
O10 -.1623(2) .4559(2) .09279(15) .0293(4) Uani d . 1 . O
C10 -.0925(2) .3624(2) .1063(2) .0241(6) Uani d . 1 . C
O11 -.1230(2) .2598(2) .08184(15) .0304(5) Uani d . 1 . O
C11 .0413(2) .3878(2) .1582(2) .0230(6) Uani d . 1 . C
O12 .0583(2) .4955(2) .19161(15) .0282(4) Uani d . 1 . O
O13 .1185(2) .3085(2) .1631(2) .0316(5) Uani d . 1 . O
O20 -.0132(2) .7234(2) .25975(14) .0291(4) Uani d . 1 . O
C20 .0123(3) .8150(2) .2094(2) .0262(6) Uani d . 1 . C
O21 .0562(2) .9091(2) .2448(2) .0403(5) Uani d . 1 . O
C21 -.0166(2) .7992(2) .0955(2) .0251(6) Uani d . 1 . C
O22 -.0556(2) .6949(2) .06654(14) .0289(4) Uani d . 1 . O
O23 -.0014(2) .8849(2) .04190(15) .0313(5) Uani d . 1 . O
O30 -.2593(2) .6688(2) .15700(14) .0276(4) Uani d . 1 . O
C30 -.3293(3) .6334(2) .2188(2) .0248(6) Uani d . 1 . C
O31 -.4378(2) .6606(2) .21707(15) .0332(5) Uani d . 1 . O
C31 -.2646(2) .5482(2) .3015(2) .0241(6) Uani d . 1 . C
O33 -.1543(2) .5181(2) .29245(14) .0280(4) Uani d . 1 . O
O32 -.3211(2) .5151(2) .36762(14) .0316(5) Uani d . 1 . O
Ca1 .03839(5) .09453(5) .14297(4) .0243(2) Uani d . 1 . Ca
K1 .16309(8) .77571(8) .43553(7) .0555(2) Uani d . 1 . K
O1 .2042(2) .1121(2) .2900(2) .0497(6) Uani d . 1 . O
H11 .2853 .0769 .3000 .050 Uiso d . 1 . H
H12 .2134 .1573 .3400 .050 Uiso d . 1 . H
O2 .2304(2) .0510(2) .0792(2) .0488(6) Uani d . 1 . O
H21 .2718 -.0217 .1000 .050 Uiso d . 1 . H
H22 .2189 .0371 .0000 .050 Uiso d . 1 . H
O3 .1990(2) .3104(2) .4158(2) .0569(7) Uani d . 1 . O
H31 .2492 .2853 .4800 .050 Uiso d . 1 . H
H32 .1152 .3165 .4400 .050 Uiso d . 1 . H
O4 .0304(3) .6195(3) .5377(2) .0694(8) Uani d . 1 . O
H41 .0711 .5945 .6000 .050 Uiso d . 1 . H
H42 -.0374 .5856 .5600 .050 Uiso d . 1 . H
O5 .1132(3) 1.0094(3) .4645(2) .0673(8) Uani d . 1 . O
H51 .1807 1.0347 .5200 .050 Uiso d . 1 . H
H52 .0628 1.0586 .5000 .050 Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O20 Cr1 O30 . . 94.60(9)
O20 Cr1 O10 . . 174.77(8)
O30 Cr1 O10 . . 90.55(8)
O20 Cr1 O33 . . 91.91(8)
O30 Cr1 O33 . . 82.94(8)
O10 Cr1 O33 . . 89.58(9)
O20 Cr1 O22 . . 82.75(8)
O30 Cr1 O22 . . 87.73(8)
O10 Cr1 O22 . . 96.61(8)
O33 Cr1 O22 . . 168.86(8)
O20 Cr1 O12 . . 92.73(8)
O30 Cr1 O12 . . 172.16(8)
O10 Cr1 O12 . . 82.17(8)
O33 Cr1 O12 . . 94.06(8)
O22 Cr1 O12 . . 95.95(8)
C10 O10 Cr1 . . 112.9(2)
O11 C10 O10 . . 126.1(3)
O11 C10 C11 . . 119.5(2)
O10 C10 C11 . . 114.4(2)
C10 O11 Ca1 . . 115.9(2)
O13 C11 O12 . . 126.8(3)
O13 C11 C10 . . 119.3(2)
O12 C11 C10 . . 113.9(2)
C11 O12 Cr1 . . 113.8(2)
C11 O13 Ca1 . . 116.8(2)
C11 O13 K1 . 4_656 132.3(2)
Ca1 O13 K1 . 4_656 97.25(7)
C20 O20 Cr1 . . 113.6(2)
C20 O20 K1 . . 96.1(2)
Cr1 O20 K1 . . 143.97(9)
O21 C20 O20 . . 125.5(3)
O21 C20 C21 . . 119.9(2)
O20 C20 C21 . . 114.7(2)
O21 C20 K1 . . 68.9(2)
O20 C20 K1 . . 60.92(14)
C21 C20 K1 . . 156.7(2)
C20 O21 Ca1 . 1_565 120.5(2)
C20 O21 K1 . . 89.2(2)
Ca1 O21 K1 1_565 . 149.95(9)
O23 C21 O22 . . 126.5(3)
O23 C21 C20 . . 118.8(2)
O22 C21 C20 . . 114.7(2)
C21 O22 Cr1 . . 113.1(2)
C21 O22 K1 . 2_464 108.0(2)
Cr1 O22 K1 . 2_464 99.33(7)
C21 O23 Ca1 . 3_565 130.9(2)
C21 O23 Ca1 . 1_565 113.3(2)
Ca1 O23 Ca1 3_565 1_565 114.71(7)
C30 O30 Cr1 . . 114.2(2)
C30 O30 K1 . 2_464 127.3(2)
Cr1 O30 K1 . 2_464 108.69(7)
O31 C30 O30 . . 126.3(3)
O31 C30 C31 . . 119.5(2)
O30 C30 C31 . . 114.2(2)
O31 C30 Ca1 . 4_566 42.48(13)
O30 C30 Ca1 . 4_566 167.8(2)
C31 C30 Ca1 . 4_566 77.23(14)
C30 O31 Ca1 . 4_566 117.9(2)
O32 C31 O33 . . 126.2(2)
O32 C31 C30 . . 119.2(2)
O33 C31 C30 . . 114.6(2)
C31 O33 Cr1 . . 113.8(2)
C31 O32 Ca1 . 4_566 116.0(2)
O2 Ca1 O31 . 4_556 148.37(8)
O2 Ca1 O1 . . 75.10(9)
O31 Ca1 O1 4_556 . 73.49(8)
O2 Ca1 O21 . 1_545 92.26(9)
O31 Ca1 O21 4_556 1_545 79.75(8)
O1 Ca1 O21 . 1_545 68.65(8)
O2 Ca1 O23 . 3_565 70.58(8)
O31 Ca1 O23 4_556 3_565 137.13(7)
O1 Ca1 O23 . 3_565 141.49(8)
O21 Ca1 O23 1_545 3_565 128.73(7)
O2 Ca1 O32 . 4_556 140.11(8)
O31 Ca1 O32 4_556 4_556 67.06(6)
O1 Ca1 O32 . 4_556 129.34(8)
O21 Ca1 O32 1_545 4_556 74.05(8)
O23 Ca1 O32 3_565 4_556 88.86(7)
O2 Ca1 O13 . . 85.57(8)
O31 Ca1 O13 4_556 . 80.02(7)
O1 Ca1 O13 . . 69.16(8)
O21 Ca1 O13 1_545 . 136.82(7)
O23 Ca1 O13 3_565 . 91.03(7)
O32 Ca1 O13 4_556 . 129.92(7)
O2 Ca1 O11 . . 127.35(8)
O31 Ca1 O11 4_556 . 70.51(7)
O1 Ca1 O11 . . 124.93(7)
O21 Ca1 O11 1_545 . 139.31(8)
O23 Ca1 O11 3_565 . 67.82(6)
O32 Ca1 O11 4_556 . 69.14(7)
O13 Ca1 O11 . . 64.69(6)
O2 Ca1 O23 . 1_545 74.08(7)
O31 Ca1 O23 4_556 1_545 126.47(7)
O1 Ca1 O23 . 1_545 120.83(7)
O21 Ca1 O23 1_545 1_545 63.56(7)
O23 Ca1 O23 3_565 1_545 65.29(7)
O32 Ca1 O23 4_556 1_545 66.23(6)
O13 Ca1 O23 . 1_545 152.65(6)
O11 Ca1 O23 . 1_545 113.98(7)
O2 Ca1 C30 . 4_556 165.11(9)
O31 Ca1 C30 4_556 4_556 19.58(7)
O1 Ca1 C30 . 4_556 90.95(8)
O21 Ca1 C30 1_545 4_556 77.55(8)
O23 Ca1 C30 3_565 4_556 124.29(7)
O32 Ca1 C30 4_556 4_556 47.56(7)
O13 Ca1 C30 . 4_556 94.42(7)
O11 Ca1 C30 . 4_556 65.07(7)
O23 Ca1 C30 1_545 4_556 109.95(7)
O2 Ca1 K1 . 4_656 40.85(6)
O31 Ca1 K1 4_556 4_656 121.84(5)
O1 Ca1 K1 . 4_656 70.30(7)
O21 Ca1 K1 1_545 4_656 124.04(6)
O23 Ca1 K1 3_565 4_656 72.42(5)
O32 Ca1 K1 4_556 4_656 159.58(5)
O13 Ca1 K1 . 4_656 45.15(5)
O11 Ca1 K1 . 4_656 95.56(5)
O23 Ca1 K1 1_545 4_656 111.02(5)
C30 Ca1 K1 4_556 4_656 138.94(5)
O2 Ca1 Ca1 . 3 68.98(7)
O31 Ca1 Ca1 4_556 3 141.66(5)
O1 Ca1 Ca1 . 3 139.63(6)
O21 Ca1 Ca1 1_545 3 94.59(5)
O23 Ca1 Ca1 3_565 3 34.21(5)
O32 Ca1 Ca1 4_556 3 74.89(5)
O13 Ca1 Ca1 . 3 124.05(5)
O11 Ca1 Ca1 . 3 92.12(5)
O23 Ca1 Ca1 1_545 3 31.08(4)
C30 Ca1 Ca1 4_556 3 122.10(6)
K1 Ca1 Ca1 4_656 3 92.88(2)
O5 K1 O4 . . 113.29(10)
O5 K1 O2 . 4_666 167.00(9)
O4 K1 O2 . 4_666 74.49(9)
O5 K1 O20 . . 101.09(7)
O4 K1 O20 . . 87.30(8)
O2 K1 O20 4_666 . 89.41(7)
O5 K1 O13 . 4_666 98.37(8)
O4 K1 O13 . 4_666 146.47(8)
O2 K1 O13 4_666 4_666 72.42(6)
O20 K1 O13 . 4_666 97.57(7)
O5 K1 O21 . . 66.13(7)
O4 K1 O21 . . 124.78(8)
O2 K1 O21 4_666 . 118.97(8)
O20 K1 O21 . . 44.05(6)
O13 K1 O21 4_666 . 77.29(7)
O5 K1 O30 . 2_565 72.02(7)
O4 K1 O30 . 2_565 73.62(8)
O2 K1 O30 4_666 2_565 101.62(7)
O20 K1 O30 . 2_565 154.21(6)
O13 K1 O30 4_666 2_565 107.95(6)
O21 K1 O30 . 2_565 138.12(6)
O5 K1 C20 . . 85.70(8)
O4 K1 C20 . . 109.17(8)
O2 K1 C20 4_666 . 101.86(8)
O20 K1 C20 . . 23.02(6)
O13 K1 C20 4_666 . 83.01(7)
O21 K1 C20 . . 21.91(6)
O30 K1 C20 2_565 . 156.18(7)
O5 K1 O22 . 2_565 91.08(7)
O4 K1 O22 . 2_565 108.08(7)
O2 K1 O22 4_666 2_565 76.34(7)
O20 K1 O22 . 2_565 154.89(6)
O13 K1 O22 4_666 2_565 58.64(6)
O21 K1 O22 . 2_565 126.97(6)
O30 K1 O22 2_565 2_565 50.73(5)
C20 K1 O22 . 2_565 140.63(7)
O5 K1 Ca1 . 4_666 134.14(7)
O4 K1 Ca1 . 4_666 108.91(7)
O2 K1 Ca1 4_666 4_666 35.17(5)
O20 K1 Ca1 . 4_666 97.95(5)
O13 K1 Ca1 4_666 4_666 37.59(4)
O21 K1 Ca1 . 4_666 103.20(5)
O30 K1 Ca1 2_565 4_666 104.50(5)
C20 K1 Ca1 . 4_666 96.98(6)
O22 K1 Ca1 2_565 4_666 58.73(4)
Ca1 O2 K1 . 4_656 103.98(9)
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
Cr1 O20 . 1.959(2) y
Cr1 O30 . 1.960(2) y
Cr1 O10 . 1.968(2) y
Cr1 O33 . 1.977(2) y
Cr1 O22 . 1.977(2) y
Cr1 O12 . 1.978(2) y
O10 C10 . 1.284(3) ?
C10 O11 . 1.218(3) ?
C10 C11 . 1.539(4) ?
O11 Ca1 . 2.586(2) ?
C11 O13 . 1.214(3) ?
C11 O12 . 1.282(3) ?
O13 Ca1 . 2.533(2) ?
O13 K1 4_656 2.944(2) ?
O20 C20 . 1.281(3) ?
O20 K1 . 2.864(2) ?
C20 O21 . 1.216(3) ?
C20 C21 . 1.533(4) ?
C20 K1 . 3.259(3) ?
O21 Ca1 1_565 2.470(2) ?
O21 K1 . 3.040(2) ?
C21 O23 . 1.226(3) ?
C21 O22 . 1.274(3) ?
O22 K1 2_464 3.301(2) ?
O23 Ca1 3_565 2.481(2) ?
O23 Ca1 1_565 2.701(2) ?
O30 C30 . 1.286(3) ?
O30 K1 2_464 3.043(2) ?
C30 O31 . 1.219(3) ?
C30 C31 . 1.547(4) ?
C30 Ca1 4_566 3.213(3) ?
O31 Ca1 4_566 2.456(2) ?
C31 O32 . 1.225(3) ?
C31 O33 . 1.276(3) ?
O32 Ca1 4_566 2.513(2) ?
Ca1 O2 . 2.445(2) y
Ca1 O31 4_556 2.456(2) y
Ca1 O1 . 2.468(2) y
Ca1 O21 1_545 2.470(2) y
Ca1 O23 3_565 2.481(2) y
Ca1 O32 4_556 2.513(2) y
Ca1 O23 1_545 2.701(2) y
Ca1 C30 4_556 3.213(3) ?
Ca1 K1 4_656 4.1189(14) ?
Ca1 Ca1 3 4.3648(15) ?
K1 O5 . 2.696(3) y
K1 O4 . 2.774(3) y
K1 O2 4_666 2.776(3) y
K1 O13 4_666 2.944(2) y
K1 O30 2_565 3.043(2) y
K1 O22 2_565 3.301(2) y
K1 Ca1 4_666 4.1188(14) ?
O2 K1 4_656 2.776(3) ?
