Assembly of a series of coordination polymers built from rigid a tetracarboxylate ligand and flexible bis(imidazole) linker: syntheses, structural diversities, luminescence sensing, and photocatalytic properties.
Zhang, Xiu-Tang; Chen, Hong-Tai; Li, Bin; Liu, Guang-Zeng; Liu, Xin-Zheng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1202–1213; doi:10.1039/c7dt03761a

data_7044894
_publ_section_title
;
 Assembly of a series of coordination polymers built from rigid a
 tetracarboxylate ligand and flexible bis(imidazole) linker: syntheses,
 structural diversities, luminescence sensing, and photocatalytic
 properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1202
_journal_page_last               1213
_journal_paper_doi               10.1039/c7dt03761a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C50 H40 N8 Ni2 O9'
_chemical_formula_sum            'C50 H40 N8 Ni2 O9'
_chemical_formula_weight         1014.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.868(2)
_cell_length_b                   11.4944(16)
_cell_length_c                   22.937(3)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      3.00
_cell_volume                     4447.2(10)
_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  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66544
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.8195.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.120(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         10211
_refine_ls_number_restraints     484
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8664
_reflns_number_total             10211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03761a2.cif
_cod_data_source_block           1558570
_cod_depositor_comments
'Adding full bibliography for 7044892--7044895.cif.'
_cod_original_cell_volume        4447.1(11)
_cod_database_code               7044894
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.880(13)
 0.120(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4'A,H4'B} of C4', {H16C,H16D} of C16', {H16A,H16B} of
  C16, {H4A,H4B} of C4, {H37A,H37B} of C37, {H23A,H23B} of C23
 At 1.5 times of:
  {H9A,H9B} of C40'
3. Restrained distances
 H9A-O9 = H9B-O9
 0.82 with sigma of 0.01
 H9A-H9B
 1.38 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C16' \\sim C17' \\sim C18' \\sim C19':
within 3.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
N2 \\sim N2' \\sim N4 \\sim N4' \\sim C4 \\sim C4': within 2.7A with sigma of
0.014 and sigma for terminal atoms of 0.028
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39' \\sim C40' \\sim C41'
\\sim C42' \\sim C43': within 3.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N4) = Uanis(N4')
5. Others
 Sof(C3')=Sof(H3')=Sof(C2')=Sof(H2')=Sof(C1')=Sof(H1')=Sof(N2')=Sof(C4')=
 Sof(H4'A)=Sof(H4'B)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(N2)=Sof(C3)=
 Sof(H3)=FVAR(1)
 Sof(N4')=Sof(C42')=Sof(C43')=Sof(H43')=Sof(C18')=Sof(H18')=Sof(C16')=
 Sof(H16C)=Sof(H16D)=Sof(C41')=Sof(H41')=Sof(C17')=Sof(H17')=Sof(C19')=
 Sof(H19')=Sof(C39')=Sof(H39')=Sof(C40')=Sof(H40')=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(C43)=Sof(H43)=Sof(N4)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C16(H16A,H16B), C23(H23A,H23B), C37(H37A,H37B), C4'(H4'A,H4'B),
 C16'(H16C,H16D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C27(H27), C28(H28),
  C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C3(H3), C3'(H3'),
 C2'(H2'), C1'(H1'), C43'(H43'), C18'(H18'), C41'(H41'), C17'(H17'), C19'(H19'),
  C39'(H39'), C40'(H40')
;
_shelx_res_checksum              27744
_olex2_submission_special_instructions 'No special instructions were received'