#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:21:30 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060290.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_7060290
loop_
_publ_author_name
'Xin, Yu'
'Zhou, Jun'
'Xing, Yong Heng'
'Bai, Feng Ying'
'Sun, Li Xian'
_publ_section_title
;
 A series of porous 3D inorganic--organic hybrid framework crystalline
 materials based on 5-aminoisophthalic acid for photocatalytic degradation
 of crystal violet
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3432
_journal_page_last               3440
_journal_paper_doi               10.1039/D0NJ05472K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C13 H9 Cu N2 O4'
_chemical_formula_sum            'C13 H9 Cu N2 O4'
_chemical_formula_weight         320.76
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc25qjhy
_audit_creation_date             2020-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5486(14)
_cell_length_b                   7.6374(9)
_cell_length_c                   16.0778(18)
_cell_measurement_reflns_used    3955
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.338
_cell_measurement_theta_min      3.172
_cell_volume                     1456.6(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0570 before and 0.0300 after correction.
The Ratio of minimum to maximum transmission is 0.7662.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0373
_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)+(0.0195P)²+2.7098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2297
_reflns_number_total             2557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05472k2.cif
_cod_data_source_block           zj_sq
_cod_depositor_comments
'Adding full bibliography for 7060289--7060295.cif.'
_cod_database_code               7060290
_shelx_shelxl_version_number     2018/3
_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   0.612
_shelx_estimated_absorpt_t_min   0.485
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C3(H3), C12(H12), C10(H10), C9(H9), C13(H13)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.31044(4) 0.50195(5) 0.18182(2) 0.03295(14) Uani 1 1 d . . . . .
N2 N 0.4537(2) 0.6205(3) 0.16392(16) 0.0333(6) Uani 1 1 d . . . . .
H2A H 0.497349 0.663838 0.215072 0.040 Uiso 1 1 calc R . . . .
H2B H 0.493150 0.539554 0.146816 0.040 Uiso 1 1 calc R . . . .
C2 C 0.3619(3) 1.0530(4) 0.06450(19) 0.0279(7) Uani 1 1 d . . . . .
C7 C 0.4240(3) 0.7582(4) 0.09991(18) 0.0271(6) Uani 1 1 d . . . . .
C6 C 0.4125(3) 0.7265(4) 0.01316(19) 0.0292(7) Uani 1 1 d . . . . .
H6 H 0.429692 0.616654 -0.003968 0.035 Uiso 1 1 calc R . . . .
N1AA N 0.1847(2) 0.6678(3) 0.11485(17) 0.0336(6) Uani 1 1 d . . . . .
C8 C 0.3993(3) 0.9209(4) 0.12567(18) 0.0272(6) Uani 1 1 d . . . . .
H8 H 0.407924 0.941868 0.184483 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3754(3) 0.8584(4) -0.04853(18) 0.0274(7) Uani 1 1 d . . . . .
C3 C 0.3496(3) 1.0223(4) -0.02290(19) 0.0307(7) Uani 1 1 d . . . . .
H3 H 0.324138 1.110968 -0.064314 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0379(3) 0.9297(5) 0.0243(2) 0.0391(8) Uani 1 1 d . . . . .
C12 C 0.0944(4) 0.9410(6) 0.1119(3) 0.0651(13) Uani 1 1 d . . . . .
H12 H 0.084597 1.038527 0.143313 0.078 Uiso 1 1 calc R . . . .
C10 C 0.0608(5) 0.7846(6) -0.0166(3) 0.0819(18) Uani 1 1 d . . . . .
H10 H 0.026352 0.770954 -0.076913 0.098 Uiso 1 1 calc R . . . .
C9 C 0.1336(4) 0.6593(6) 0.0300(3) 0.0689(14) Uani 1 1 d . . . . .
H9 H 0.147599 0.562900 -0.000223 0.083 Uiso 1 1 calc R . . . .
C13 C 0.1655(4) 0.8097(6) 0.1541(2) 0.0635(13) Uani 1 1 d . . . . .
H13 H 0.202559 0.821434 0.214185 0.076 Uiso 1 1 calc R . . . .
C1 C 0.3343(3) 1.2291(4) 0.0925(2) 0.0328(7) Uani 1 1 d . . . . .
O3 O 0.3546(2) 1.2555(3) 0.17427(15) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.2946(3) 1.3441(3) 0.03756(17) 0.0575(8) Uani 1 1 d . . . . .
C5 C 0.3651(3) 0.8266(4) -0.1435(2) 0.0328(7) Uani 1 1 d . . . . .
O2 O 0.3309(2) 0.9550(3) -0.19414(14) 0.0479(7) Uani 1 1 d . . . . .
O0AA O 0.3879(2) 0.6792(3) -0.16609(15) 0.0499(7) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N1AA Cu1 N2 102.03(10) . . ?
O3 Cu1 N2 97.57(10) 1_545 . ?
O3 Cu1 N1AA 138.09(11) 1_545 . ?
O2 Cu1 N2 103.43(11) 4_576 . ?
O2 Cu1 N1AA 104.86(11) 4_576 . ?
O2 Cu1 O3 106.05(10) 4_576 1_545 ?
C7 N2 Cu1 112.3(2) . . ?
C8 C2 C3 120.0(3) . . ?
C8 C2 C1 120.1(3) . . ?
C3 C2 C1 119.9(3) . . ?
C6 C7 N2 121.0(3) . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 N2 118.5(3) . . ?
C7 C6 C4 119.9(3) . . ?
C9 N1AA Cu1 123.6(2) . . ?
C9 N1AA C13 116.0(3) . . ?
C13 N1AA Cu1 119.4(2) . . ?
C7 C8 C2 120.2(3) . . ?
C6 C4 C3 120.0(3) . . ?
C6 C4 C5 120.4(3) . . ?
C3 C4 C5 119.6(3) . . ?
C2 C3 C4 119.7(3) . . ?
C12 C11 C11 122.0(4) . 3_575 ?
C12 C11 C10 115.5(3) . . ?
C10 C11 C11 122.3(4) . 3_575 ?
C11 C12 C13 120.2(4) . . ?
C11 C10 C9 120.8(4) . . ?
N1AA C9 C10 123.4(4) . . ?
N1AA C13 C12 124.0(3) . . ?
O3 C1 C2 117.8(3) . . ?
O4 C1 C2 120.4(3) . . ?
O4 C1 O3 121.8(3) . . ?
C1 O3 Cu1 104.41(19) . 1_565 ?
O2 C5 C4 115.3(3) . . ?
O0AA C5 C4 119.2(3) . . ?
O0AA C5 O2 125.4(3) . . ?
C5 O2 Cu1 134.1(2) . 4_575 ?
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 N2 2.114(3) . ?
Cu1 N1AA 2.036(3) . ?
Cu1 O3 1.977(2) 1_545 ?
Cu1 O2 1.954(2) 4_576 ?
N2 C7 1.433(4) . ?
C2 C8 1.380(4) . ?
C2 C3 1.383(4) . ?
C2 C1 1.494(4) . ?
C7 C6 1.376(4) . ?
C7 C8 1.377(4) . ?
C6 C4 1.384(4) . ?
N1AA C9 1.305(4) . ?
N1AA C13 1.315(5) . ?
C4 C3 1.389(4) . ?
C4 C5 1.510(4) . ?
C11 C11 1.478(6) 3_575 ?
C11 C12 1.357(5) . ?
C11 C10 1.366(5) . ?
C12 C13 1.367(5) . ?
C10 C9 1.366(5) . ?
C1 O3 1.271(4) . ?
C1 O4 1.230(4) . ?
C5 O2 1.257(4) . ?
C5 O0AA 1.245(4) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.040 0.250 204 45 ' '
2 0.000 -0.008 0.750 204 45 ' '
