Substituent group-tunable hydrogen evolution activity observed in isostructural Cu(ii)-based coordination polymer photocatalysts.
Dai, Xue-Jiao; Wang, Jia-Jun; Li, Lei; Ding, Bo; Liu, Zheng-Yu; Zhao, Xiao-Jun; Yang, En-Cui; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1674–1680; doi:10.1039/c9dt04567h

data_7703053
_publ_section_title
;
 Substituent group-tunable hydrogen evolution activity observed in
 isostructural Cu(ii)-based coordination polymer photocatalysts.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1674
_journal_page_last               1680
_journal_paper_doi               10.1039/c9dt04567h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C50 H33 Cu N7 O8'
_chemical_formula_sum            'C50 H33 Cu N7 O8'
_chemical_formula_weight         923.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-05 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                81.988(12)
_cell_angle_beta                 86.064(10)
_cell_angle_gamma                74.160(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1161(8)
_cell_length_b                   10.8134(14)
_cell_length_c                   13.898(2)
_cell_measurement_reflns_used    2148
_cell_measurement_temperature    127(1)
_cell_measurement_theta_max      27.2380
_cell_measurement_theta_min      2.5990
_cell_volume                     1018.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      127(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  73.00   1.00   19.45    --   11.40  57.00  60.00   90
  2  \w    -79.00  14.00   1.00   19.45    --  -11.55 -57.00 120.00   93
  3  \w    -38.00  62.00   1.00   19.45    --  -11.55  57.00 -90.00  100
  4  \w      2.00  27.00   1.00   19.45    --  -11.55 -99.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0769524000
_diffrn_orient_matrix_UB_12      -0.0324381000
_diffrn_orient_matrix_UB_13      0.0317770000
_diffrn_orient_matrix_UB_21      0.0675888000
_diffrn_orient_matrix_UB_22      -0.0054610000
_diffrn_orient_matrix_UB_23      -0.0401555000
_diffrn_orient_matrix_UB_31      0.0160053000
_diffrn_orient_matrix_UB_32      0.0603455000
_diffrn_orient_matrix_UB_33      0.0060647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6857
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             475
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0998
_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/[\s^2^(Fo^2^)+(0.0317P)^2^+5.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2581
_reflns_number_total             3584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04567h2.cif
_cod_data_source_block           a180620a
_cod_depositor_comments
'Adding full bibliography for 7703052--7703054.cif.'
_cod_database_code               7703053
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.878
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(N1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
3. Others
 Fixed Sof: H24(0.5) N4(0.5) O4(0.5) O5(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25)
4.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              48048
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.057
_oxdiff_exptl_absorpt_empirical_full_min 0.609