Three cation-templated Cu(i) self-assemblies: synthesis, structures, and photocatalytic properties
Xu, Man-Man; Li, Yao; Zheng, Lin-Jie; Niu, Yun-Yin; Hou, Hong-Wei; New J. Chem. 40 (2016) 6086–; doi:10.1039/C5NJ03321G

data_7055522
_publ_section_title
;
 Three cation-templated Cu(i) self-assemblies: synthesis, structures, and
 photocatalytic properties
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6086
_journal_paper_doi               10.1039/C5NJ03321G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C9 H10 N2, C2 Cu N2 S2'
_chemical_formula_sum            'C11 H10 Cu N4 S2'
_chemical_formula_weight         325.89
_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     heavy
_audit_block_doi                 10.5517/ccdc.csd.cc1k1kms
_audit_creation_date             2016-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.391(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8207(6)
_cell_length_b                   12.6826(6)
_cell_length_c                   9.6580(5)
_cell_measurement_reflns_used    1444
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.7670
_cell_measurement_theta_min      3.9580
_cell_volume                     1257.72(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -25.00    9.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  -99.0000  -60.0000 34

  2 omega  -84.00  -28.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  -37.0000 -180.0000 56

  3 omega  -42.00   87.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885    0.0000 -150.0000 129

  4 omega   32.00   57.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885 -178.0000 -120.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0683333000
_diffrn_orient_matrix_UB_12      -0.0071602000
_diffrn_orient_matrix_UB_13      -0.0293719000
_diffrn_orient_matrix_UB_21      0.0101481000
_diffrn_orient_matrix_UB_22      -0.0479960000
_diffrn_orient_matrix_UB_23      -0.0325309000
_diffrn_orient_matrix_UB_31      0.0001457000
_diffrn_orient_matrix_UB_32      -0.0277787000
_diffrn_orient_matrix_UB_33      0.0637966000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.945
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0291P)^2^+0.5694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2036
_reflns_number_total             2556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03321g2.cif
_cod_data_source_block           nyy154032301
_cod_depositor_comments
'Adding full bibliography for 7055521--7055522.cif.'
_cod_database_code               7055522
_chemical_oxdiff_formula         C20H20N4O4S2Cu2
_shelx_estimated_absorpt_t_max   0.748
_shelx_estimated_absorpt_t_min   0.578
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Cu1, S1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cu1, S2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(Cu1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11)
;
_shelx_res_checksum              69486
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'