#------------------------------------------------------------------------------
#$Date: 2018-09-20 03:43:56 +0200 (jue 20 de sep de 2018) $
#$Revision: 211081 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/15/7231534.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_7231534
loop_
_publ_author_name
'Fujita, Wataru'
_publ_section_title
;
 Crystal structures, and magnetic and thermal properties of basic copper
 formates with two-dimensional triangular-lattice magnetic networks
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              32490
_journal_paper_doi               10.1039/C8RA07134A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C H2 Cu O3'
_chemical_formula_sum            'C H2 Cu O3'
_chemical_formula_weight         125.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-08-02 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.805(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   3.2574(12)
_cell_length_b                   5.9387(14)
_cell_length_c                   7.246(3)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.40
_cell_volume                     137.21(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1340
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         4.476
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.712
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    3.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             122.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.45
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     30
_refine_ls_number_reflns         342
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0404P)²+0.2157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                312
_reflns_number_total             342
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8ra07134a2.cif
_cod_data_source_block           170731f5
_cod_database_code               7231534
_shelx_res_file
;

    shelxl.res created by SHELXL-2014/7


TITL 170731f5
CELL  0.71075 3.25740 5.93870 7.24600 90.000 101.805 90.000
ZERR  2 0.00120 0.00140 0.00300 0.000 0.009 0.000
LATT 1
SYMM    -X, 1/2+Y,    -Z
SFAC C H CU O
UNIT 2 4 2 6
L.S. 20
FMAP 2
PLAN -25
WPDB -2
REM HTAB
BOND $H
CONF
LIST 4
TEMP 20.0
ACTA
SIZE 0.200 0.200 0.200
DFIX 0.9000 0.0200 O2 H2
HTAB
WGHT    0.040400    0.215700
FVAR       1.42417
CU1   3    0.500000    0.500000    0.500000    10.50000    0.01074    0.00797 =
         0.01138   -0.00024    0.00238    0.00137
O2    4    0.106046    0.750000    0.440855    10.50000    0.01016    0.01158 =
         0.01198    0.00000    0.00129    0.00000
O3    4    0.424621    0.439667    0.229268    11.00000    0.01793    0.01471 =
         0.01208   -0.00041    0.00341    0.00197
C4    1    0.416123    0.250000    0.151708    10.50000    0.01548    0.01557 =
         0.01143    0.00000    0.00399    0.00000
AFIX  43
H4    2    0.401934    0.249999    0.022209    10.50000   -1.20000
AFIX   0
H2    2    0.048454    0.750000    0.316787    10.50000   -1.20000
HKLF 4

REM  170731f5
REM R1 =  0.0296 for     312 Fo > 4sig(Fo)  and  0.0319 for all     342 data
REM     30 parameters refined using      1 restraints

END

WGHT      0.0404      0.2154

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  0.450,  deepest hole -1.143,  1-sigma level  0.156
Q1    1   0.8191  0.2500  0.5993  10.50000  0.05    0.45
Q2    1   0.3975  0.5346  0.2288  11.00000  0.05    0.41
Q3    1   0.9460  0.5859  0.6599  11.00000  0.05    0.37
Q4    1   0.3227  0.1443  0.3953  11.00000  0.05    0.36
Q5    1   0.9914  0.2500  0.5925  10.50000  0.05    0.35
Q6    1   0.4942  0.5412  0.6633  11.00000  0.05    0.34
Q7    1   0.1839  0.5033  0.6208  11.00000  0.05    0.33
Q8    1   0.7537  0.2500  0.4617  10.50000  0.05    0.32
Q9    1   0.8208  0.1810  0.4685  11.00000  0.05    0.32
Q10   1   0.4978  0.1712  0.5035  11.00000  0.05    0.31
Q11   1  -0.0762  0.2500  0.0818  10.50000  0.05    0.30
Q12   1   0.5345  0.2500 -0.0259  10.50000  0.05    0.30
Q13   1   0.7316  0.2500  0.3219  10.50000  0.05    0.29
Q14   1   0.5904  0.2500 -0.1412  10.50000  0.05    0.29
Q15   1   0.2856  0.6113  0.3619  11.00000  0.05    0.28
Q16   1   0.2028  0.2500  0.4335  10.50000  0.05    0.28
Q17   1   0.9647  0.6326  0.3166  11.00000  0.05    0.28
Q18   1   0.5413  0.5978  0.8359  11.00000  0.05    0.28
Q19   1   0.6947  0.5750  0.7671  11.00000  0.05    0.27
Q20   1   0.3188  0.2500  0.5400  10.50000  0.05    0.26
Q21   1  -0.1175  0.8668  0.1585  11.00000  0.05    0.26
Q22   1   0.2090  0.6386  0.0963  11.00000  0.05    0.25
Q23   1   0.0684  0.5244  0.1156  11.00000  0.05    0.25
Q24   1  -0.0195  0.2500 -0.1221  10.50000  0.05    0.24
Q25   1   0.9372  0.4981  0.4992  11.00000  0.05    0.24
;
_shelx_res_checksum              90037
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,+Z
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
Cu1 Cu 0.5000 0.5000 0.5000 0.0100(2) Uani 1 2 d S . P
O2 O 0.1060(9) 0.7500 0.4409(4) 0.0114(6) Uani 1 2 d DS T P
O3 O 0.4246(7) 0.4397(5) 0.2293(3) 0.0149(5) Uani 1 1 d . . .
C4 C 0.4161(13) 0.2500 0.1517(6) 0.0140(9) Uani 1 2 d S T P
H4 H 0.4019 0.2500 0.0222 0.017 Uiso 1 2 calc R U P
H2 H 0.048(17) 0.7500 0.317(3) 0.017 Uiso 1 2 d DS U P
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
Cu1 0.0107(3) 0.0080(4) 0.0114(4) -0.00024(16) 0.0024(2) 0.00137(15)
O2 0.0102(14) 0.0116(14) 0.0120(15) 0.000 0.0013(12) 0.000
O3 0.0179(11) 0.0147(11) 0.0121(11) -0.0004(10) 0.0034(9) 0.0020(10)
C4 0.015(2) 0.016(2) 0.011(2) 0.000 0.0040(17) 0.000
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
O2 Cu1 O2 180.0 . 3_666
O2 Cu1 O3 91.31(12) . 3_666
O2 Cu1 O3 88.69(12) 3_666 3_666
O2 Cu1 O3 88.69(12) . .
O2 Cu1 O3 91.31(12) 3_666 .
O3 Cu1 O3 180.0 3_666 .
O2 Cu1 Cu1 139.52(7) . 2_646
O2 Cu1 Cu1 40.48(7) 3_666 2_646
O3 Cu1 Cu1 100.54(8) 3_666 2_646
O3 Cu1 Cu1 79.46(8) . 2_646
O2 Cu1 Cu1 40.48(7) . 2_656
O2 Cu1 Cu1 139.52(7) 3_666 2_656
O3 Cu1 Cu1 79.46(8) 3_666 2_656
O3 Cu1 Cu1 100.54(8) . 2_656
Cu1 Cu1 Cu1 180.0 2_646 2_656
Cu1 O2 Cu1 99.04(13) 2_656 .
Cu1 O2 H2 103(2) 2_656 .
Cu1 O2 H2 103(2) . .
C4 O3 Cu1 126.8(3) . .
O3 C4 O3 127.4(4) . 4_565
O3 C4 H4 116.3 . .
O3 C4 H4 116.3 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9518(19) .
Cu1 O2 1.9518(19) 3_666
Cu1 O3 1.960(2) 3_666
Cu1 O3 1.960(2) .
Cu1 Cu1 2.9694(7) 2_646
Cu1 Cu1 2.9694(7) 2_656
O2 Cu1 1.9518(19) 2_656
O2 H2 0.88(2) .
O3 C4 1.257(3) .
C4 O3 1.257(3) 4_565
C4 H4 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 O3 4_575 2.734(4) 0.88(2) 2.37(3) 105(2) 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_site_symmetry_4
Cu1 O3 C4 O3 5.4(7) 4_565
