In situ synthesis and photocatalytic mechanism of a cyano bridged Cu(i) polymer
Li, Shixiong; Wei, Chaohai; Hu, Yun; Wu, Haizhen; Li, Fusheng; Inorganic Chemistry Frontiers 5 (2018) 1282–; doi:10.1039/C8QI00205C

data_4349842
_publ_section_title
;
 In situ synthesis and photocatalytic mechanism of a cyano bridged Cu(i)
 polymer
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1282
_journal_paper_doi               10.1039/C8QI00205C
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C8.04 H6 Cu0.5 N2.93 O'
_chemical_formula_sum            'C8.036 H6 Cu0.5 N2.927 O'
_chemical_formula_weight         191.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_Int_Tables_number      60
_atom_sites_solution_primary     direct
_audit_creation_date             2013-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2018-01-08 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.83448(12)
_cell_length_b                   14.1398(5)
_cell_length_c                   22.1826(8)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3175
_cell_measurement_theta_min      3.0180
_cell_volume                     1516.37(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_details
;
  1 omega  -48.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   90.0000 99

  2 omega  -34.00   14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000   60.0000 48

  3 omega  -94.00  -66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -38.0000   30.0000 28
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0207768000
_diffrn_orient_matrix_UB_12      0.0155788000
_diffrn_orient_matrix_UB_13      -0.0300661000
_diffrn_orient_matrix_UB_21      -0.1326962000
_diffrn_orient_matrix_UB_22      0.0214099000
_diffrn_orient_matrix_UB_23      0.0001565000
_diffrn_orient_matrix_UB_31      0.0591788000
_diffrn_orient_matrix_UB_32      0.0425793000
_diffrn_orient_matrix_UB_33      0.0109101000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4432
_diffrn_reflns_theta_full        28.2920
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.6762
_exptl_crystal_description       Needle
_exptl_crystal_F_000             779
_refine_diff_density_max         0.6240
_refine_diff_density_min         -1.0128
_refine_diff_density_rms         0.0880
_refine_ls_d_res_high            0.7498
_refine_ls_d_res_low             6.7360
_refine_ls_goodness_of_fit_ref   1.0183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0183
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0475
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+1.5952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                1377
_reflns_number_total             1746
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8qi00205c2.cif
_cod_data_source_block           1
_cod_database_code               4349842
_reflns_odcompleteness_completeness 99.62
_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 N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(N3)
3. Others
 Sof(C9)=1-FVAR(1)
 Sof(N3)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H0AA), C1(H10), C4(H5), C5(H12), C6(H6), C7(H4)
;