Proton switching as a driving force for the metal–organic complex-mediated growth of gold colloids
Jacob, Geevarghese Vadakken; Sutradhar, Sanjeeb; Patnaik, Archita; New J. Chem. 40 (2016) 7431–; doi:10.1039/C6NJ01380E

data_7055661
_publ_section_title
;
 Proton switching as a driving force for the metal--organic
 complex-mediated growth of gold colloids
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7431
_journal_paper_doi               10.1039/C6NJ01380E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         '[Fe(ptpy)(Hptpy)](PF6)3'
_chemical_formula_sum            'C44 H35 F18 Fe N10 P3'
_chemical_formula_weight         1194.58
_chemical_name_common            '[Fe(ptpy)(Hptpy)](PF6)3'
_chemical_name_systematic
"(4' - (4-pyridyl) - 22,';6',2"-terpyridine)(4' - (4-pyridinium) - 22,';6',2"-terpyridine)iron(II) hexaflurophosphate"
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc1jfhm2
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-07-15 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.482(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8493(13)
_cell_length_b                   13.631(2)
_cell_length_c                   40.617(6)
_cell_measurement_reflns_used    9360
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.5
_cell_volume                     4877.0(12)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            53856
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.845
_diffrn_reflns_theta_min         1.007
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile, water'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0820
_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^)+(0.0470P)^2^+15.2224P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5497
_reflns_number_total             9360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01380e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7055661.cif.'
_cod_original_cell_volume        4877.1(13)
_cod_database_code               7055661
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2012-9
_shelx_res_checksum              68416