#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:17:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707722.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_7707722
loop_
_publ_author_name
'Zhang, Xiao-Sa'
'Zhao, Hong-Tian'
'Liu, Yu'
'Li, Wen-Ze'
'Wang, Yan'
'Zhao, Xiao-Yu'
'Yang, Ai-Ai'
'Luan, Jian'
_publ_section_title
;
 Efficient and selective removal of Congo red by a C@Mo composite
 nanomaterial using a citrate-based coordination polymer as the precursor.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10549
_journal_page_last               10560
_journal_paper_doi               10.1039/d1dt01655e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C6 H8 Cu2 O9'
_chemical_formula_weight         351.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-03-16 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.393(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8900(7)
_cell_length_b                   9.7495(10)
_cell_length_c                   14.5033(16)
_cell_measurement_reflns_used    806
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.52
_cell_volume                     973.96(18)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5452
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+3.3175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                1254
_reflns_number_total             1735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt01655e2.cif
_cod_data_source_block           Cu-cit
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707722.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.80208(10) 0.74716(8) 0.33747(5) 0.0180(2) Uani 1 1 d . . .
O1 O 0.5972(7) 0.6233(6) 0.3721(4) 0.0495(16) Uani 1 1 d . . .
C1 C 0.4554(9) 0.5757(6) 0.3275(4) 0.0216(14) Uani 1 1 d . . .
O1W O 0.3432(7) 0.6139(5) 0.0645(3) 0.0395(13) Uani 1 1 d . . .
H1WA H 0.2211 0.6258 0.0662 0.047 Uiso 1 1 d R . .
H1WB H 0.3779 0.6300 0.0097 0.047 Uiso 1 1 d R . .
Cu2 Cu 0.59138(15) 0.64898(10) 0.14675(6) 0.0453(3) Uani 1 1 d . . .
O2 O 0.4254(8) 0.5905(7) 0.2438(3) 0.0603(19) Uani 1 1 d . . .
O2W O 0.6677(7) 0.4237(5) 0.1283(4) 0.0401(13) Uani 1 1 d . . .
H2WA H 0.7851 0.4191 0.1475 0.048 Uiso 1 1 d R . .
H2WB H 0.5975 0.3877 0.1692 0.048 Uiso 1 1 d R . .
C2 C 0.3110(9) 0.4984(6) 0.3829(4) 0.0210(14) Uani 1 1 d . . .
H2A H 0.2280 0.5636 0.4136 0.025 Uiso 1 1 calc R . .
H2B H 0.3800 0.4461 0.4302 0.025 Uiso 1 1 calc R . .
O3 O 0.7331(8) 0.8173(5) 0.5364(3) 0.0385(13) Uani 1 1 d . . .
C3 C 0.1848(8) 0.4013(6) 0.3256(4) 0.0177(13) Uani 1 1 d . . .
O4 O 0.9387(6) 0.7017(5) 0.4523(3) 0.0225(10) Uani 1 1 d . . .
C4 C 0.9331(9) 0.9754(7) 0.2497(4) 0.0217(14) Uani 1 1 d . . .
O5 O 0.9476(6) 0.9164(4) 0.3288(3) 0.0234(10) Uani 1 1 d . . .
C5 C 0.8749(9) 0.7339(6) 0.5285(4) 0.0201(14) Uani 1 1 d . . .
O6 O 1.0185(8) 1.0816(5) 0.2324(3) 0.0437(14) Uani 1 1 d . . .
C6 C 0.9660(9) 0.6685(6) 0.6129(4) 0.0186(14) Uani 1 1 d . . .
H6A H 1.0348 0.7381 0.6486 0.022 Uiso 1 1 calc R . .
H6B H 1.0601 0.6007 0.5940 0.022 Uiso 1 1 calc R . .
O7 O 0.6940(5) 0.7995(4) 0.2170(3) 0.0179(9) Uani 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O5 158.7(2) . . ?
O1 Cu1 O4 88.63(19) . . ?
O5 Cu1 O4 90.53(18) . . ?
O1 Cu1 O7 97.55(18) . . ?
O5 Cu1 O7 84.59(17) . . ?
O4 Cu1 O7 173.37(17) . . ?
O1 Cu1 O6 94.6(2) . 2_745 ?
O5 Cu1 O6 106.6(2) . 2_745 ?
O4 Cu1 O6 87.89(17) . 2_745 ?
O7 Cu1 O6 89.20(17) . 2_745 ?
C1 O1 Cu1 131.6(5) . . ?
O2 C1 O1 125.2(6) . . ?
O2 C1 C2 119.3(6) . . ?
O1 C1 C2 115.5(6) . . ?
O7 Cu2 O2 93.3(2) . . ?
O7 Cu2 O3 97.09(18) . 4_575 ?
O2 Cu2 O3 169.6(2) . 4_575 ?
O7 Cu2 O1W 135.79(19) . . ?
O2 Cu2 O1W 82.9(2) . . ?
O3 Cu2 O1W 88.7(2) 4_575 . ?
O7 Cu2 O2W 136.04(18) . . ?
O2 Cu2 O2W 86.7(2) . . ?
O3 Cu2 O2W 86.8(2) 4_575 . ?
O1W Cu2 O2W 87.89(18) . . ?
C1 O2 Cu2 131.8(5) . . ?
C1 C2 C3 113.5(5) . . ?
C5 O3 Cu2 126.0(4) . 4_576 ?
O7 C3 C2 109.4(5) 2_645 . ?
O7 C3 C4 108.8(5) 2_645 2_645 ?
C2 C3 C4 112.6(5) . 2_645 ?
O7 C3 C6 110.4(5) 2_645 3_666 ?
C2 C3 C6 110.0(5) . 3_666 ?
C4 C3 C6 105.6(5) 2_645 3_666 ?
C5 O4 Cu1 122.1(4) . . ?
O6 C4 O5 122.4(6) . . ?
O6 C4 C3 120.4(6) . 2_655 ?
O5 C4 C3 117.1(5) . 2_655 ?
C4 O5 Cu1 114.2(4) . . ?
O4 C5 O3 122.0(6) . . ?
O4 C5 C6 117.9(5) . . ?
O3 C5 C6 120.1(5) . . ?
C4 O6 Cu1 163.6(4) . 2_755 ?
C5 C6 C3 112.6(5) . 3_666 ?
C3 O7 Cu2 120.7(3) 2_655 . ?
C3 O7 Cu1 110.5(3) 2_655 . ?
Cu2 O7 Cu1 113.9(2) . . ?
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
Cu1 O1 1.934(5) . ?
Cu1 O5 1.936(4) . ?
Cu1 O4 1.944(4) . ?
Cu1 O7 1.951(4) . ?
Cu1 O6 2.285(4) 2_745 ?
O1 C1 1.248(7) . ?
C1 O2 1.235(8) . ?
C1 C2 1.498(8) . ?
O1W Cu2 2.089(5) . ?
Cu2 O7 1.912(4) . ?
Cu2 O2 1.921(5) . ?
Cu2 O3 1.923(5) 4_575 ?
Cu2 O2W 2.275(5) . ?
C2 C3 1.520(8) . ?
O3 C5 1.278(7) . ?
O3 Cu2 1.923(4) 4_576 ?
C3 O7 1.445(7) 2_645 ?
C3 C4 1.527(9) 2_645 ?
C3 C6 1.544(8) 3_666 ?
O4 C5 1.240(7) . ?
C4 O6 1.220(8) . ?
C4 O5 1.284(7) . ?
C4 C3 1.527(9) 2_655 ?
C5 C6 1.504(8) . ?
O6 Cu1 2.285(4) 2_755 ?
C6 C3 1.544(8) 3_666 ?
O7 C3 1.445(7) 2_655 ?
