Design and synthesis of functionalized coordination polymers as recyclable heterogeneous photocatalysts.
Ye, Cai-Ping; Xu, Gan; Wang, Zheng; Han, Jie; Xue, Lian; Cao, Fu-Yu; Zhang, Qi; Yang, Lin-Feng; Lin, Li-Zhou; Chen, Xu-Dong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6470–6478; doi:10.1039/c8dt00902c

data_7045994
_publ_section_title
;
 Design and synthesis of functionalized coordination polymers as
 recyclable heterogeneous photocatalysts.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6470
_journal_page_last               6478
_journal_paper_doi               10.1039/c8dt00902c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C35 H29 Cu2 N O18, 4(H2 O)'
_chemical_formula_sum            'C35 H37 Cu2 N O22'
_chemical_formula_weight         950.73
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-02 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.302(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6948(11)
_cell_length_b                   21.754(4)
_cell_length_c                   26.573(4)
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.748
_cell_measurement_theta_min      2.495
_cell_volume                     3846.7(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35362
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.801
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0801 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.7591.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7358
_refine_ls_number_restraints     900
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0429P)^2^+12.9288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             7358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00902c2.cif
_cod_data_source_block           ycp84_sx_sx
_cod_depositor_comments
'Adding full bibliography for 7045991--7045995.cif.'
_cod_database_code               7045994
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C17, C32, O11, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B), O16(H16A,H16B), O17(H17A,H17B), O18(H18A,
 H18B), O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'