#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:35:10 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241286.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_7241286
loop_
_publ_author_name
'Zhu, Bin'
'Huang, Guimei'
'He, Yanni'
'Xie, Jisheng'
'He, Tao'
'Wang, Junli'
'Zong, Ziao'
_publ_section_title
;
 Synthesis and characterization of MOFs constructed from
 5-(benzimidazole-1-yl)isophthalic acid and highly selective fluorescence
 detection of Fe(iii) and Cr(vi) in water
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              34943
_journal_page_last               34952
_journal_paper_doi               10.1039/D0RA06529C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '0.5(C60 H32 N8 Ni2 O16), 2(C4 H9 N O)'
_chemical_formula_sum            'C38 H34 N6 Ni O10'
_chemical_formula_weight         793.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-02-27 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.415(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.951(5)
_cell_length_b                   10.686(2)
_cell_length_c                   16.444(3)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.30
_cell_volume                     3547.1(12)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14446
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0792 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.8964. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0513
_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)+(0.0440P)²+6.6610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2795
_reflns_number_total             3621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra06529c2.cif
_cod_data_source_block           mo_20180272-zghy-1_0m
_cod_depositor_comments
'Adding full bibliography for 7241286--7241289.cif.'
_cod_original_cell_volume        3547.3(13)
_cod_database_code               7241286
_shelx_shelxl_version_number     2014/7
_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   0.930
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C7(H7), C13(H13), C2(H2), C5(H5), C4(H4), C3(H3)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ni1 Ni 0.5000 0.21073(5) 0.7500 0.01399(16) Uani 1 2 d S T P . .
O4 O 0.55984(12) 0.77127(18) 0.39494(15) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.55121(11) 1.07106(18) 0.72146(15) 0.0216(5) Uani 1 1 d . . . . .
O3 O 0.58435(14) 0.96303(19) 0.45718(16) 0.0312(6) Uani 1 1 d . . . . .
O1 O 0.58128(13) 0.9226(2) 0.83006(16) 0.0313(6) Uani 1 1 d . . . . .
N1 N 0.58369(13) 0.5188(2) 0.68161(18) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.55856(13) 0.3439(2) 0.73328(17) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.57664(15) 0.6476(3) 0.6519(2) 0.0164(6) Uani 1 1 d . . . . .
C12 C 0.57128(15) 0.8059(3) 0.5454(2) 0.0157(6) Uani 1 1 d . . . . .
C9 C 0.57423(16) 0.7383(3) 0.7108(2) 0.0182(7) Uani 1 1 d . . . . .
H9 H 0.5761 0.7145 0.7677 0.022 Uiso 1 1 calc R . . . .
C14 C 0.57122(16) 0.8466(3) 0.4580(2) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.56734(15) 0.8969(3) 0.6033(2) 0.0163(6) Uani 1 1 d . . . . .
H11 H 0.5634 0.9826 0.5861 0.020 Uiso 1 1 calc R . . . .
C6 C 0.62701(16) 0.3500(3) 0.7692(2) 0.0211(7) Uani 1 1 d . . . . .
C10 C 0.56906(15) 0.8635(3) 0.6862(2) 0.0169(6) Uani 1 1 d . . . . .
C7 C 0.53534(16) 0.4462(3) 0.6828(2) 0.0172(7) Uani 1 1 d . . . . .
H7 H 0.4896 0.4669 0.6506 0.021 Uiso 1 1 calc R . . . .
C13 C 0.57558(15) 0.6793(3) 0.5693(2) 0.0179(7) Uani 1 1 d . . . . .
H13 H 0.5777 0.6165 0.5300 0.021 Uiso 1 1 calc R . . . .
C15 C 0.56672(16) 0.9613(3) 0.7499(2) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.64341(16) 0.4598(3) 0.7376(2) 0.0211(7) Uani 1 1 d . . . . .
C2 C 0.70841(18) 0.4942(3) 0.7632(3) 0.0339(9) Uani 1 1 d . . . . .
H2 H 0.7184 0.5686 0.7407 0.041 Uiso 1 1 calc R . . . .
C5 C 0.67759(19) 0.2697(3) 0.8287(3) 0.0329(9) Uani 1 1 d . . . . .
H5 H 0.6678 0.1944 0.8505 0.040 Uiso 1 1 calc R . . . .
N3 N 0.7017(2) 0.3786(4) 0.5415(3) 0.0573(10) Uani 1 1 d . . . . .
C4 C 0.7418(2) 0.3033(4) 0.8544(3) 0.0449(11) Uani 1 1 d . . . . .
H4 H 0.7768 0.2500 0.8948 0.054 Uiso 1 1 calc R . . . .
O5 O 0.5979(2) 0.4271(4) 0.4498(3) 0.1121(18) Uani 1 1 d . U . . .
C3 C 0.7574(2) 0.4147(4) 0.8227(3) 0.0457(11) Uani 1 1 d . . . . .
H3 H 0.8025 0.4351 0.8428 0.055 Uiso 1 1 calc R . . . .
C18 C 0.6389(2) 0.3572(4) 0.5087(4) 0.0586(13) Uani 1 1 d . . . . .
C19 C 0.6168(3) 0.2472(5) 0.5443(5) 0.086(2) Uani 1 1 d . U . . .
H19A H 0.6316 0.1695 0.5283 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.5684 0.2472 0.5162 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.6360 0.2534 0.6116 0.129 Uiso 1 1 calc GR . . . .
C16 C 0.7546(3) 0.3017(6) 0.6122(4) 0.088(2) Uani 1 1 d . U . . .
H16A H 0.7707 0.3412 0.6729 0.131 Uiso 1 1 calc GR . . . .
H16B H 0.7912 0.2943 0.5976 0.131 Uiso 1 1 calc GR . . . .
H16C H 0.7373 0.2182 0.6132 0.131 Uiso 1 1 calc GR . . . .
C17 C 0.7235(4) 0.4879(5) 0.5102(5) 0.097(2) Uani 1 1 d . U . . .
H17A H 0.7485 0.4607 0.4789 0.146 Uiso 1 1 calc GR . . . .
H17B H 0.7519 0.5400 0.5636 0.146 Uiso 1 1 calc GR . . . .
H17C H 0.6848 0.5364 0.4672 0.146 Uiso 1 1 calc GR . . . .
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'
Ni Ni 0.3393 1.1124 '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
O4 Ni1 O4 169.58(11) 6_566 5_666 ?
O2 Ni1 O4 100.66(9) 1_545 6_566 ?
O2 Ni1 O4 100.66(9) 2_646 5_666 ?
O2 Ni1 O4 86.84(9) 2_646 6_566 ?
O2 Ni1 O4 86.84(9) 1_545 5_666 ?
O2 Ni1 O2 88.67(12) 2_646 1_545 ?
N2 Ni1 O4 88.44(9) 2_656 5_666 ?
N2 Ni1 O4 84.38(9) 2_656 6_566 ?
N2 Ni1 O4 84.38(9) . 5_666 ?
N2 Ni1 O4 88.43(9) . 6_566 ?
N2 Ni1 O2 174.52(10) 2_656 1_545 ?
N2 Ni1 O2 89.49(9) . 1_545 ?
N2 Ni1 O2 174.52(10) . 2_646 ?
N2 Ni1 O2 89.49(9) 2_656 2_646 ?
N2 Ni1 N2 92.80(14) . 2_656 ?
C14 O4 Ni1 130.4(2) . 5_666 ?
C15 O2 Ni1 132.6(2) . 1_565 ?
C7 N1 C8 126.0(3) . . ?
C7 N1 C1 106.7(2) . . ?
C1 N1 C8 125.0(3) . . ?
C6 N2 Ni1 130.57(19) . . ?
C7 N2 Ni1 124.1(2) . . ?
C7 N2 C6 105.3(2) . . ?
C9 C8 N1 117.6(3) . . ?
C13 C8 N1 120.7(3) . . ?
C13 C8 C9 121.6(3) . . ?
C11 C12 C14 118.8(2) . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 C14 121.2(3) . . ?
C10 C9 C8 119.7(3) . . ?
O4 C14 O3 125.4(3) . . ?
O4 C14 C12 121.1(3) . . ?
O3 C14 C12 113.5(3) . . ?
C10 C11 C12 120.6(3) . . ?
N2 C6 C1 109.2(3) . . ?
N2 C6 C5 131.4(3) . . ?
C5 C6 C1 119.4(3) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 C15 119.7(3) . . ?
C11 C10 C15 120.8(3) . . ?
N2 C7 N1 113.1(3) . . ?
C8 C13 C12 118.5(3) . . ?
O2 C15 O1 125.7(3) . . ?
O2 C15 C10 119.4(3) . . ?
O1 C15 C10 114.9(3) . . ?
N1 C1 C6 105.7(3) . . ?
N1 C1 C2 131.2(3) . . ?
C2 C1 C6 123.0(3) . . ?
C3 C2 C1 116.5(3) . . ?
C4 C5 C6 117.8(3) . . ?
C18 N3 C16 124.5(5) . . ?
C18 N3 C17 119.7(5) . . ?
C17 N3 C16 115.7(5) . . ?
C5 C4 C3 122.0(4) . . ?
C2 C3 C4 121.2(4) . . ?
N3 C18 C19 119.3(5) . . ?
O5 C18 N3 120.2(5) . . ?
O5 C18 C19 120.5(5) . . ?
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
Ni1 O4 2.119(2) 5_666 ?
Ni1 O4 2.119(2) 6_566 ?
Ni1 O2 2.087(2) 2_646 ?
Ni1 O2 2.087(2) 1_545 ?
Ni1 N2 2.064(2) 2_656 ?
Ni1 N2 2.064(2) . ?
O4 Ni1 2.119(2) 5_666 ?
O4 C14 1.239(4) . ?
O2 Ni1 2.087(2) 1_565 ?
O2 C15 1.251(3) . ?
O3 C14 1.282(4) . ?
O1 C15 1.265(4) . ?
N1 C8 1.444(3) . ?
N1 C7 1.361(4) . ?
N1 C1 1.386(4) . ?
N2 C6 1.392(4) . ?
N2 C7 1.322(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.388(4) . ?
C12 C14 1.500(4) . ?
C12 C11 1.395(4) . ?
C12 C13 1.399(4) . ?
C9 C10 1.387(4) . ?
C11 C10 1.391(4) . ?
C6 C1 1.406(4) . ?
C6 C5 1.400(5) . ?
C10 C15 1.499(4) . ?
C1 C2 1.393(5) . ?
C2 C3 1.377(5) . ?
C5 C4 1.373(5) . ?
N3 C18 1.296(6) . ?
N3 C16 1.469(6) . ?
N3 C17 1.457(6) . ?
C4 C3 1.412(5) . ?
O5 C18 1.231(6) . ?
C18 C19 1.504(7) . ?
