Synthesis, characterization, solid-state structures, and spectroscopic properties of two catechol-based luminescent chemosensors for biologically relevant oxometalates.
Batey, Helen D.; Whitwood, Adrian C.; Duhme-Klair, Anne-K; Inorganic chemistry 46 (2007) 6516–6528; doi:10.1021/ic700554n

data_4339283
_publ_section_title
;
 Synthesis, characterization, solid-state structures, and spectroscopic
 properties of two catechol-based luminescent chemosensors for
 biologically relevant oxometalates.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6516
_journal_page_last               6528
_journal_paper_doi               10.1021/ic700554n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C39 H29 N7 O3 Ru, 0.406(Br), 0.433(Br), 0.419(Br), 0.231(Br), 6(O)'
_chemical_formula_sum            'C39 H29 Br1.49 N7 O9 Ru'
_chemical_formula_weight         959.73
_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                 98.204(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.159(6)
_cell_length_b                   17.582(5)
_cell_length_c                   22.842(7)
_cell_measurement_reflns_used    1990
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.24
_cell_volume                     8411(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12308
_diffrn_reflns_theta_full        19.04
_diffrn_reflns_theta_max         19.04
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840.9
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+48.6499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2660
_reflns_number_total             3416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700554n_.cif
_cod_data_source_block           akd0405m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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_sg_symbol_H-M      C2/c
_cod_database_code               4339283