#------------------------------------------------------------------------------
#$Date: 2021-04-12 11:01:01 +0300 (Mon, 12 Apr 2021) $
#$Revision: 264048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561650.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_1561650
loop_
_publ_author_name
'Thakur, Neha'
'Pandey, Mrituanjay D.'
'Pandey, Rampal'
_publ_section_title
;
 Co(II)-catalyzed decarboxylation of itaconic acid engendering methacrylic
 acid and Co(II)-MOFs for structure regulated fluorescent detection of
 cations
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120987
_journal_paper_doi               10.1016/j.jssc.2019.120987
_journal_volume                  280
_journal_year                    2019
_chemical_formula_moiety         'C2 H6 Co O6'
_chemical_formula_sum            'C2 H6 Co O6'
_chemical_formula_weight         185.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.420(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6606(13)
_cell_length_b                   7.1183(12)
_cell_length_c                   9.2668(14)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.42
_cell_volume                     566.50(15)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999055
_diffrn_measured_fraction_theta_max 0.998580
_diffrn_measurement_device_type  'bruker apex II'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5111
_diffrn_reflns_theta_full        25.500000
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.1689
_exptl_crystal_description       Block
_exptl_crystal_F_000             373.6876
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.264823
_refine_diff_density_min         -0.493156
_refine_diff_density_rms         0.077654
_refine_ls_d_res_high            0.749737
_refine_ls_d_res_low             8.588077
_refine_ls_goodness_of_fit_ref   1.099321
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099321
_refine_ls_R_factor_all          0.021789
_refine_ls_R_factor_gt           0.019109
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.2651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052027
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1269
_reflns_number_total             1406
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            JSSC-2019-120987.cif
_cod_data_source_block           2
_cod_database_code               1561650
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Co1 Co 0.000000 0.000000 0.000000 0.00504(8) Uani 1.000000 S
Co2 Co -0.500000 -0.500000 0.000000 0.00681(9) Uani 1.000000 S
O1 O -0.09007(10) 0.22807(13) 0.09751(9) 0.00881(18) Uani 1.000000 .
O2 O -0.09716(10) 0.39863(13) 0.29684(9) 0.00875(18) Uani 1.000000 .
O3 O -0.43712(10) -0.22274(14) 0.07708(10) 0.01147(19) Uani 1.000000 .
O4 O -0.20891(10) -0.15745(13) -0.00011(9) 0.00909(18) Uani 1.000000 .
O1W O -0.27893(11) -0.52295(15) -0.07409(11) 0.00993(19) Uani 1.000000 .
H1Wa H -0.221(2) -0.594(3) -0.027(2) 0.031(6) Uiso 1.000000 .
H1Wb H -0.240(2) -0.426(3) -0.062(2) 0.026(5) Uiso 1.000000 .
O2W O -0.58839(12) -0.39262(16) -0.19777(10) 0.0145(2) Uani 1.000000 .
H2Wa H -0.538(2) -0.353(3) -0.263(2) 0.028(5) Uiso 1.000000 .
H2Wb H -0.681(3) -0.405(3) -0.228(2) 0.034(5) Uiso 1.000000 .
C1 C -0.03497(14) 0.27915(19) 0.22383(14) 0.0092(2) Uani 1.000000 .
H1 H 0.062(2) 0.223(3) 0.2640(18) 0.016(4) Uiso 1.000000 .
C2 C -0.32470(14) -0.11543(19) 0.06306(14) 0.0099(2) Uani 1.000000 .
H2 H -0.325(2) 0.009(2) 0.0979(18) 0.008(4) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Co 0.35655 0.96576 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 180.0 3 .
O2 Co1 O1 89.53(3) 4_565 .
O2 Co1 O1 90.47(3) 4_565 3
O2 Co1 O1 89.53(3) 2_545 3
O2 Co1 O1 90.47(3) 2_545 .
O2 Co1 O2 180.0 4_565 2_545
O4 Co1 O1 87.41(3) . 3
O4 Co1 O1 92.59(3) . .
O4 Co1 O1 87.41(3) 3 .
O4 Co1 O1 92.59(3) 3 3
O4 Co1 O2 86.45(3) . 4_565
O4 Co1 O2 93.55(3) . 2_545
O4 Co1 O2 93.55(3) 3 4_565
O4 Co1 O2 86.45(3) 3 2_545
O4 Co1 O4 180.0 . 3
O3 Co2 O3 180.0 3_445 .
O1W Co2 O3 91.28(4) . 3_445
O1W Co2 O3 88.72(4) . .
O1W Co2 O3 88.72(4) 3_445 3_445
O1W Co2 O3 91.28(4) 3_445 .
O1W Co2 O1W 180.0 . 3_445
O2W Co2 O3 90.23(4) 3_445 3_445
O2W Co2 O3 89.77(4) 3_445 .
O2W Co2 O3 90.23(4) . .
O2W Co2 O3 89.77(4) . 3_445
O2W Co2 O1W 89.30(4) 3_445 3_445
O2W Co2 O1W 90.70(4) 3_445 .
O2W Co2 O1W 90.70(4) . 3_445
O2W Co2 O1W 89.30(4) . .
O2W Co2 O2W 180.0 3_445 .
C1 O1 Co1 121.05(8) . .
C1 O2 Co1 124.80(8) . 4_566
C2 O3 Co2 133.73(9) . 3_445
C2 O4 Co1 127.02(9) . 3
H1Wa O1W Co2 113.5(14) . 3_445
H1Wb O1W Co2 106.0(15) . 3_445
H1Wb O1W H1Wa 105(2) . .
H2Wa O2W Co2 126.9(13) . .
H2Wb O2W Co2 120.5(14) . .
H2Wb O2W H2Wa 111.5(19) . .
O2 C1 O1 124.13(11) . .
H1 C1 O1 116.6(11) . .
H1 C1 O2 119.2(11) . .
O4 C2 O3 125.23(13) . .
H2 C2 O3 120.1(10) . .
H2 C2 O4 114.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0598(9) 3
Co1 O1 2.0598(9) .
Co1 O2 2.0890(9) 4_565
Co1 O2 2.0890(9) 2_545
Co1 O4 2.1281(9) .
Co1 O4 2.1281(9) 3
Co2 O3 2.1451(10) .
Co2 O3 2.1451(10) 3_445
Co2 O1W 2.1221(10) .
Co2 O1W 2.1221(10) 3_445
Co2 O2W 2.0413(10) .
Co2 O2W 2.0413(10) 3_445
O1 C1 1.2593(15) .
O2 C1 1.2512(16) .
O3 C2 1.2573(16) .
O4 C2 1.2607(15) .
O1W H1Wa 0.81(2) .
O1W H1Wb 0.77(2) .
O2W H2Wa 0.84(2) .
O2W H2Wb 0.82(2) .
C1 H1 0.959(18) .
C2 H2 0.945(15) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1Wa O1 0.81(2) 1.97(2) 2.7701(14) 176(2) 1_545
O1W H1Wb O4 0.77(2) 2.00(2) 2.7385(14) 160(2) .
O2W H2Wa O3 0.84(2) 1.89(2) 2.7295(13) 174(2) 4
O2W H2Wb O2 0.82(2) 1.94(2) 2.7596(15) 172(2) 3_455
