Two new coordination polymers driven by polycarboxylate and N-donor spacers: Photocatalytic performance and theoretical analysis
Lu, Lu; Wang, Jun; Zhou, Shanhe; Zhong, Yuyu; Sun, Yanchun; Wu, Xiren; Singh, Amita; Kumar, Abhinav; Inorganica Chimica Acta 508 (2020) 119647–; doi:10.1016/j.ica.2020.119647

data_1564619
_publ_section_title
;
 Two new coordination polymers driven by polycarboxylate and N-donor
 spacers: Photocatalytic performance and theoretical analysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119647
_journal_paper_doi               10.1016/j.ica.2020.119647
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety
'C36 H42 Cd2 N8 O8, 4(H2 O), 0.25(C12 H28 N4 O4)'
_chemical_formula_sum            'C39 H57 Cd2 N9 O13'
_chemical_formula_weight         1084.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1024(4)
_cell_length_b                   14.4921(8)
_cell_length_c                   22.4437(11)
_cell_measurement_reflns_used    6431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      3.100
_cell_volume                     2310.1(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      293(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28936
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0481 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.9281.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0427P)^2^+4.9544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1681
_reflns_number_total             2096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-508-119647.cif
_cod_data_source_block           555
_cod_database_code               1564619
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1WA of O1W, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1WB of O1W
2. Restrained distances
 N3-C12
 1.45 with sigma of 0.02
 N3-C13
 1.45 with sigma of 0.02
 N3-C11
 1.35 with sigma of 0.02
 C11-O3
 1.22 with sigma of 0.02
3. Rigid bond restraints
 C11, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3 \\sim N3 \\sim C13 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: O3(0.25) C13(0.25) H13C(0.25) H13B(0.25) H13A(0.25) C11(0.25)
 H11(0.25) C12(0.25) H12A(0.25) H12B(0.25) H12C(0.25)
6.a Riding coordinates:
 O1W(H1WA,H1WB), C13(H13C,H13B,H13A), C11(H11), C12(H12A,H12B,H12C)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C10(H10)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              92413
_shelx_hkl_checksum              5287