Bipyridine based metallogels: an unprecedented difference in photochemical and chemical reduction in the in situ nanoparticle formation.
Tatikonda, Rajendhraprasad; Bertula, Kia; Nonappa, ?; Hietala, Sami; Rissanen, Kari; Haukka, Matti; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2793–2802; doi:10.1039/c6dt04253h

data_7041928
_publ_section_title
;
 Bipyridine based metallogels: an unprecedented difference in
 photochemical and chemical reduction in the in situ nanoparticle
 formation.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2793
_journal_page_last               2802
_journal_paper_doi               10.1039/c6dt04253h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C22 H18 N4 O2'
_chemical_formula_sum            'C22 H18 N4 O2'
_chemical_formula_weight         370.40
_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
_audit_creation_date             2016-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                77.653(5)
_cell_angle_beta                 89.013(4)
_cell_angle_gamma                80.097(6)
_cell_formula_units_Z            1
_cell_length_a                   3.8257(2)
_cell_length_b                   9.9197(7)
_cell_length_c                   11.9058(5)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.9830
_cell_measurement_theta_min      3.5020
_cell_volume                     434.71(4)
_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      120
_diffrn_detector_area_resol_mean 8.0053
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   10.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.4518   77.0000 -120.0000 41

  2 omega  -54.00   -6.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.4518   77.0000 -120.0000 48

  3 omega  -58.00   48.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.4518   77.0000  -60.0000 106

  4 omega  -59.00   50.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.4518   77.0000   60.0000 109

  5 omega   24.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.4518   77.0000 -180.0000 27

  6 omega  -49.00   46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.4518   77.0000  150.0000 95

  7 omega  -11.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3893   77.0000 -180.0000 109

  8 omega   -9.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3893   77.0000  -60.0000 100

  9 omega  -11.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3893   77.0000   60.0000 107
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0752478000
_diffrn_orient_matrix_UB_12      0.0591779000
_diffrn_orient_matrix_UB_13      0.0046504000
_diffrn_orient_matrix_UB_21      0.0400399000
_diffrn_orient_matrix_UB_22      0.0111233000
_diffrn_orient_matrix_UB_23      -0.0593150000
_diffrn_orient_matrix_UB_31      -0.1678452000
_diffrn_orient_matrix_UB_32      0.0435438000
_diffrn_orient_matrix_UB_33      -0.0134548000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5155
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         3.504
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.2338
_exptl_crystal_size_mid          0.1216
_exptl_crystal_size_min          0.0601
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0442P)^2^+0.1734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1502
_reflns_number_total             1703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04253h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7041926--7041928.cif.'
_cod_original_cell_volume        434.70(5)
_cod_database_code               7041928
_chemical_oxdiff_formula         'C22 H18 O2 N4'
_chemical_oxdiff_usercomment     'Colorless, Block, 0.07 0.1 0.2'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C3(H3), C9(H9), C2(H2), C10(H10), C8(H8)
;
_shelx_res_checksum              24139
_shelx_shelxl_version_number     2014/7
_ins_header
;
TITL 2 in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073   3.825671   9.919659  11.905768  77.6527  89.0131  80.0974
ZERR    1.00   0.000230   0.000703   0.000531   0.0048   0.0042   0.0055
LATT  1
SFAC C H N O
UNIT 22.00 18.00 4.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'