A new arene-Ru based supramolecular coordination complex for efficient binding and selective sensing of green fluorescent protein.
Mishra, Anurag; Ravikumar, Sambandam; Song, Young Ho; Prabhu, Nadarajan Saravanan; Kim, Hyunuk; Hong, Soon Ho; Cheon, Seyeon; Noh, Jaegeun; Chi, Ki-Whan; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6032–6040; doi:10.1039/c3dt53186d

data_7029479
_publ_section_title
;
 A new arene-Ru based supramolecular coordination complex for efficient
 binding and selective sensing of green fluorescent protein.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6032
_journal_page_last               6040
_journal_paper_doi               10.1039/c3dt53186d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C127 H153 F12 N10 O29 Ru4 S4'
_chemical_formula_weight         3044.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.701(7)
_cell_length_b                   18.016(4)
_cell_length_c                   23.371(5)
_cell_measurement_reflns_used    10243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     12559(6)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6260
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         10243
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0907
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.2939
_reflns_number_gt                8154
_reflns_number_total             10243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53186d.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        12559(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029479
_diffrn_reflns_av_unetl/neti     0.0253