#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:21:30 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060292.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_7060292
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 Cr N2 O4, 2(H2 O)'
_chemical_formula_sum            'C13 H13 Cr N2 O6'
_chemical_formula_weight         345.25
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc25qjgx
_audit_creation_date             2020-07-12
_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                 108.7710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5435(9)
_cell_length_b                   7.6671(6)
_cell_length_c                   16.1534(11)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.076
_cell_measurement_theta_min      3.163
_cell_volume                     1470.88(19)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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  0.0193
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.105
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0477 before and 0.0303 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
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    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0835
_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)+(0.1518P)²+3.8457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2861
_reflns_number_total             3504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05472k2.cif
_cod_data_source_block           zj_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7060289--7060295.cif.'
_cod_database_code               7060292
_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   0.760
_shelx_estimated_absorpt_t_min   0.660
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C3(H3), C10(H10), C9(H9), C13(H13), C12A(H12A)
;
_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
Cr1 Cr 0.31094(6) 0.99607(7) 0.18403(4) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.4562(4) 0.8775(5) 0.1644(3) 0.0396(9) Uani 1 1 d . . . . .
H1A H 0.494997 0.958346 0.146819 0.047 Uiso 1 1 calc R . . . .
H1B H 0.500398 0.834449 0.214999 0.047 Uiso 1 1 calc R . . . .
C2 C 0.3611(4) 0.4461(6) 0.0653(3) 0.0356(10) Uani 1 1 d . . . . .
N2 N 0.1836(4) 0.8336(6) 0.1150(3) 0.0451(10) Uani 1 1 d . . . . .
C7 C 0.4256(4) 0.7405(6) 0.1009(3) 0.0358(10) Uani 1 1 d . . . . .
C8 C 0.3999(4) 0.5773(6) 0.1260(3) 0.0374(10) Uani 1 1 d . . . . .
H8 H 0.408830 0.555837 0.184541 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4138(4) 0.7718(6) 0.0131(3) 0.0366(10) Uani 1 1 d . . . . .
H6 H 0.431447 0.880851 -0.004146 0.044 Uiso 1 1 calc R . . . .
C4 C 0.3761(4) 0.6412(6) -0.0478(3) 0.0354(10) Uani 1 1 d . . . . .
C3 C 0.3486(5) 0.4774(6) -0.0230(3) 0.0364(10) Uani 1 1 d . . . . .
H3 H 0.322260 0.389951 -0.064477 0.044 Uiso 1 1 calc R . . . .
C11 C 0.0391(5) 0.5715(8) 0.0253(4) 0.0494(13) Uani 1 1 d . . . . .
C10 C 0.0595(8) 0.7168(11) -0.0164(4) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.024750 0.729418 -0.076335 0.109 Uiso 1 1 calc R . . . .
O2W O 0.1433(11) 0.1553(13) 0.2174(6) 0.213(7) Uani 1 1 d . . . . .
H2WA H 0.141665 0.100376 0.171334 0.320 Uiso 1 1 d R . . . .
H2WB H 0.190485 0.107356 0.261534 0.320 Uiso 1 1 d R . . . .
C9 C 0.1319(7) 0.8460(10) 0.0305(4) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.144040 0.944283 0.001019 0.097 Uiso 1 1 calc R . . . .
C13 C 0.1648(6) 0.6905(9) 0.1545(4) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.200935 0.679858 0.214328 0.081 Uiso 1 1 calc R . . . .
O1W O 0.7643(7) 0.9138(10) 0.1444(5) 0.119(3) Uani 1 1 d . . . . .
H1WA H 0.803276 0.843988 0.183358 0.178 Uiso 1 1 d R . . . .
H1WB H 0.757366 0.872878 0.094058 0.178 Uiso 1 1 d R . . . .
C12A C 0.0947(6) 0.5566(10) 0.1120(4) 0.0669(19) Uani 1 1 d . . . . .
H12A H 0.085936 0.457694 0.142474 0.080 Uiso 1 1 calc R . . . .
C5 C 0.3653(4) 0.6730(7) -0.1423(3) 0.0374(10) Uani 1 1 d . . . . .
O3 O 0.3311(4) 0.5427(6) -0.1928(2) 0.0506(10) Uani 1 1 d . . . . .
O4 O 0.3882(4) 0.8178(5) -0.1657(2) 0.0546(10) Uani 1 1 d . . . . .
C1 C 0.3320(4) 0.2699(6) 0.0930(3) 0.0392(10) Uani 1 1 d . . . . .
O1 O 0.3518(4) 0.2438(5) 0.1745(2) 0.0475(9) Uani 1 1 d . . . . .
O2 O 0.2929(4) 0.1537(5) 0.0385(3) 0.0647(13) 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'
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'
Cr Cr 0.3209 0.6236 '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
N2 Cr1 N1 102.21(17) . . ?
O3 Cr1 N1 104.39(17) 4_576 . ?
O3 Cr1 N2 106.61(18) 4_576 . ?
O3 Cr1 O1 105.85(17) 4_576 1_565 ?
O1 Cr1 N1 98.13(16) 1_565 . ?
O1 Cr1 N2 135.60(18) 1_565 . ?
C7 N1 Cr1 111.8(3) . . ?
C8 C2 C3 119.7(4) . . ?
C8 C2 C1 120.5(4) . . ?
C3 C2 C1 119.8(4) . . ?
C9 N2 Cr1 124.1(4) . . ?
C9 N2 C13 117.0(5) . . ?
C13 N2 Cr1 117.9(4) . . ?
C8 C7 N1 119.1(4) . . ?
C8 C7 C6 119.5(4) . . ?
C6 C7 N1 121.2(4) . . ?
C2 C8 C7 120.9(4) . . ?
C4 C6 C7 120.0(4) . . ?
C6 C4 C3 120.6(4) . . ?
C6 C4 C5 120.3(4) . . ?
C3 C4 C5 119.1(4) . . ?
C4 C3 C2 119.3(4) . . ?
C10 C11 C11 120.8(7) . 3_565 ?
C12A C11 C11 121.6(7) . 3_565 ?
C12A C11 C10 117.5(5) . . ?
C11 C10 C9 120.3(6) . . ?
N2 C9 C10 122.2(6) . . ?
N2 C13 C12A 123.9(5) . . ?
C11 C12A C13 119.0(6) . . ?
O3 C5 C4 115.1(4) . . ?
O4 C5 C4 120.0(4) . . ?
O4 C5 O3 124.9(4) . . ?
C5 O3 Cr1 132.9(4) . 4_575 ?
O1 C1 C2 117.6(4) . . ?
O2 C1 C2 120.9(4) . . ?
O2 C1 O1 121.5(5) . . ?
C1 O1 Cr1 105.1(3) . 1_545 ?
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
Cr1 N1 2.148(5) . ?
Cr1 N2 2.049(4) . ?
Cr1 O3 1.946(4) 4_576 ?
Cr1 O1 1.986(4) 1_565 ?
N1 C7 1.432(6) . ?
C2 C8 1.379(7) . ?
C2 C3 1.405(7) . ?
C2 C1 1.505(7) . ?
N2 C9 1.312(7) . ?
N2 C13 1.328(7) . ?
C7 C8 1.385(7) . ?
C7 C6 1.399(6) . ?
C6 C4 1.377(7) . ?
C4 C3 1.395(7) . ?
C4 C5 1.508(6) . ?
C11 C11 1.522(11) 3_565 ?
C11 C10 1.368(9) . ?
C11 C12A 1.353(8) . ?
C10 C9 1.392(9) . ?
C13 C12A 1.382(8) . ?
C5 O3 1.273(6) . ?
C5 O4 1.237(6) . ?
C1 O1 1.275(6) . ?
C1 O2 1.237(6) . ?
