Syntheses and photocatalytic properties of two new d10- and d9-based 2D coordination polymers
Dong, Mengwei; Lu, Lu; Tan, Xueyan; An, Baichao; Singh, Ayushi; Alowais, Ahmad; Alarifi, Abdullah; Kumar, Abhinav; Muddassir, Mohd.; Inorganica Chimica Acta 502 (2020) 119334–; doi:10.1016/j.ica.2019.119334

data_1565395
_publ_section_title
;
 Syntheses and photocatalytic properties of two new d10- and d9-based 2D
 coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119334
_journal_paper_doi               10.1016/j.ica.2019.119334
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C100 H68 Cu4 N8 O20'
_chemical_formula_sum            'C100 H68 Cu4 N8 O20'
_chemical_formula_weight         1955.78
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.443(5)
_cell_length_b                   27.216(2)
_cell_length_c                   24.311(8)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.29
_cell_volume                     9046(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44067
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.334
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         15738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0766P)^2^+5.4506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8817
_reflns_number_total             15738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119334.cif
_cod_data_source_block           ww_sq
_cod_database_code               1565395
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C22(H22A,H22B), C69(H69A,H69B), C82(H82A,H82B)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2AA(H2AA), C3(H3), C5(H5), C7(H7), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C26(H26), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58),
 C59(H59), C60(H60), C63(H63), C65(H65), C67(H67), C71(H71), C72(H72), C74(H74),
  C75(H75), C77(H77), C78(H78), C80(H80), C81(H81), C84(H84), C86(H86),
 C88(H88), C102(H102), C163(H163), C168(H168), C173(H173), C175(H175),
 C299(H299)
;