#------------------------------------------------------------------------------
#$Date: 2020-10-14 04:25:33 +0300 (Wed, 14 Oct 2020) $
#$Revision: 258352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241394.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_7241394
loop_
_publ_author_name
'Bhattacharya, Suman'
_publ_section_title
;
 Thermal expansion and dimensionality of the hydrogen bond network: a case
 study on dimorphic Oxalic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01080D
_journal_year                    2020
_chemical_formula_moiety         'C2 H2 O4'
_chemical_formula_sum            'C2 H2 O4'
_chemical_formula_weight         90.04
_chemical_name_systematic        'Oxalic acid alpha polymorph'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
;
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5045(6)
_cell_length_b                   6.0640(6)
_cell_length_c                   7.8072(9)
_cell_measurement_reflns_used    501
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      28.9059
_cell_measurement_theta_min      4.0688
_cell_volume                     307.94(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      192(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0185042000
_diffrn_orient_matrix_UB_12      -0.0692103000
_diffrn_orient_matrix_UB_13      0.0715687000
_diffrn_orient_matrix_UB_21      0.0676790000
_diffrn_orient_matrix_UB_22      0.0802025000
_diffrn_orient_matrix_UB_23      0.0345046000
_diffrn_orient_matrix_UB_31      -0.0834159000
_diffrn_orient_matrix_UB_32      0.0496664000
_diffrn_orient_matrix_UB_33      0.0439832000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0064
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            814
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.976
_diffrn_reflns_theta_min         6.095
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       block
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0340P)²+0.1039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                336
_reflns_number_total             353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01080d2.cif
_cod_data_source_block           alpha_C2_192
_cod_database_code               7241394
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.917
_shelx_res_file
;
TITL BKS-C2-ORTHO-192 in Pbca #61
CELL 0.71073 6.504464 6.063978 7.807227 90 90 90
ZERR 4 0.000589 0.000629 0.000881 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z

SFAC C H O
UNIT 8 8 16

L.S. 100
PLAN  20
SIZE 0.44 0.4 0.38
TEMP -81(2)
REM reset to Pbca #61
BOND
htab
bond $h
MORE -1
fmap 2
acta 50
CONF
REM <HKL>D:/desktop-27-06-2013/C2-ORTHO/olex2_BKS-C2-ORTHO-192/C2-I-192.hkl</H
REM KL>

WGHT    0.034000    0.103900
FVAR      17.06954
O2    3    0.470721    0.042668    0.782076    11.00000    0.02319    0.01565 =
         0.01067    0.00113   -0.00060    0.00385
C1    1    0.442454    0.084407    0.944393    11.00000    0.01119    0.01026 =
         0.01295    0.00069   -0.00072   -0.00199
O1    3    0.342050    0.232905    1.005109    11.00000    0.01727    0.01370 =
         0.01572   -0.00124   -0.00097    0.00402
H2    2    0.412263    0.144772    0.716951    11.00000    0.04217
HKLF 4

REM  BKS-C2-ORTHO-192 in Pbca #61
REM R1 =  0.0266 for     336 Fo > 4sig(Fo)  and  0.0287 for all     353 data
REM     32 parameters refined using      0 restraints

END

WGHT      0.0343      0.1037

REM Instructions for potential hydrogen bonds
EQIV $1 x, -y+1/2, z-1/2
HTAB O2 O1_$1

REM Highest difference peak  0.450,  deepest hole -0.181,  1-sigma level  0.053
Q1    1   0.5000  0.0000  1.0000  10.50000  0.05    0.45
Q2    1   0.4047  0.2831  0.6317  11.00000  0.05    0.15
Q3    1   0.4563  0.1890  0.9763  11.00000  0.05    0.15
Q4    1   0.4453  0.0671  0.8732  11.00000  0.05    0.12
Q5    1   0.5373  0.2847  0.8992  11.00000  0.05    0.12
Q6    1   0.5580  0.2593  1.0008  11.00000  0.05    0.12
Q7    1   0.2815  0.0030  0.6399  11.00000  0.05    0.11
Q8    1   0.2664  0.0285  1.1022  11.00000  0.05    0.10
Q9    1   0.6495 -0.0245  0.6717  11.00000  0.05    0.10
Q10   1   0.6554 -0.1113  0.8120  11.00000  0.05    0.09
Q11   1   0.2474 -0.0232  0.8995  11.00000  0.05    0.09
Q12   1   0.6906 -0.0225  0.7465  11.00000  0.05    0.09
Q13   1   0.2341  0.0142  1.0052  11.00000  0.05    0.08
Q14   1   0.4687  0.2837  0.7750  11.00000  0.05    0.08
Q15   1   0.2861  0.0332  0.8384  11.00000  0.05    0.08
Q16   1   0.2734  0.0222  0.7673  11.00000  0.05    0.07
Q17   1   0.3593  0.1203  0.9735  11.00000  0.05    0.07
Q18   1   0.4182  0.3526  0.8238  11.00000  0.05    0.07
Q19   1   0.3216 -0.0905  0.8039  11.00000  0.05    0.06
Q20   1   0.5488  0.3830  1.0133  11.00000  0.05    0.06
;
_shelx_res_checksum              38766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.47072(12) 0.04267(12) 0.78208(9) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.44245(14) 0.08441(15) 0.94439(12) 0.0115(3) Uani 1 1 d . . . . .
O1 O 0.34205(11) 0.23291(12) 1.00511(9) 0.0156(3) Uani 1 1 d . . . . .
H2 H 0.412(3) 0.145(3) 0.717(2) 0.042(5) Uiso 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O2 0.0232(4) 0.0156(4) 0.0107(4) 0.0011(3) -0.0006(3) 0.0038(3)
C1 0.0112(4) 0.0103(4) 0.0129(5) 0.0007(3) -0.0007(3) -0.0020(3)
O1 0.0173(4) 0.0137(4) 0.0157(4) -0.0012(2) -0.0010(3) 0.0040(3)
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'
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
_geom_angle_publ_flag
C1 O2 H2 111.2(11) . . ?
O2 C1 C1 110.53(10) . 5_657 ?
O1 C1 O2 126.95(9) . . ?
O1 C1 C1 122.52(11) . 5_657 ?
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
O2 C1 1.3053(12) . ?
O2 H2 0.887(18) . ?
C1 C1 1.5370(18) 5_657 ?
C1 O1 1.2092(12) . ?
