Site-selective homo- and hetero-metallic doping of a 1D Zn-based coordination polymer to enhance the dimensionality and photocurrent responses
Wu, Bing; Zhang, Wen-Hua; Lang, Jian-Ping; CrystEngComm 18 (2016) 3048–; doi:10.1039/C6CE00187D

data_7224660
_publ_section_title
;
 Site-selective homo- and hetero-metallic doping of a 1D Zn-based
 coordination polymer to enhance the dimensionality and photocurrent
 responses
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3048
_journal_paper_doi               10.1039/C6CE00187D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C16 H16 Co0.3 N2 O10 Zn1.2, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Co0.3 N2 O12 Zn1.2'
_chemical_formula_weight         528.46
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2016-01-16 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                79.593(7)
_cell_angle_beta                 75.556(5)
_cell_angle_gamma                75.382(7)
_cell_formula_units_Z            2
_cell_length_a                   7.2538(4)
_cell_length_b                   10.5659(10)
_cell_length_c                   13.3762(9)
_cell_measurement_reflns_used    5728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9190
_cell_measurement_theta_min      3.0610
_cell_volume                     953.04(13)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -55.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514  -57.0000    0.0000 98

  2 omega  -60.00   41.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514  -77.0000  120.0000 101

  3 omega  -18.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514  -99.0000 -120.0000 72

  4 omega  -23.00    4.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514  -57.0000  -30.0000 27

  5 omega  -14.00   28.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -99.0000 -120.0000 42

  6 omega  -20.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514   77.0000   90.0000 112
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0965704000
_diffrn_orient_matrix_UB_12      -0.0055542000
_diffrn_orient_matrix_UB_13      0.0250843000
_diffrn_orient_matrix_UB_21      -0.0241489000
_diffrn_orient_matrix_UB_22      0.0064222000
_diffrn_orient_matrix_UB_23      -0.0491639000
_diffrn_orient_matrix_UB_31      0.0281784000
_diffrn_orient_matrix_UB_32      -0.0694127000
_diffrn_orient_matrix_UB_33      0.0004276000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10115
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80970
_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            'clear dark pink'
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.4198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3315
_reflns_number_total             3877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00187d2.cif
_cod_data_source_block           g140902a
_cod_depositor_comments
'Adding full bibliography for 7224658--7224661.cif.'
_cod_original_formula_sum        'C16 H20 Co0.30 N2 O12 Zn1.20'
_cod_database_code               7224660
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Zn2, Co1}
3. Uiso/Uaniso restraints and constraints
Uanis(Zn2) = Uanis(Co1)
4. Others
 Fixed Sof: Zn2(0.2) Co1(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'