Engineering the metal-terpy grid with complexes containing 4?-hydroxy terpyridine
McMurtrie, John; Dance, Ian; CrystEngComm 7 (2005) 230–; doi:10.1039/b500989h

data_7203734
_publ_section_title
;
 Engineering the metal-terpy grid with complexes containing 4?-hydroxy
 terpyridine
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              230
_journal_paper_doi               10.1039/b500989h
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C30 H22 B2 F8 N6 O2 Ru'
_chemical_formula_weight         773.25
_chemical_name_systematic
;
[Ru(terpy)(terpyOH)](BF4)2.H2O
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.557(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7533(10)
_cell_length_b                   8.9226(10)
_cell_length_c                   19.8607(23)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.220
_cell_measurement_theta_min      3.086
_cell_volume                     1529.6(3)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13657
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         298
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.94901
_exptl_absorpt_correction_T_min  0.78725
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Gaussian (XPREP,Bruker 1995; Coppens,1965)'
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+2.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                6838
_reflns_number_total             6943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500989h.txt
_cod_data_source_block           crystal_3b
_cod_original_cell_volume        1529.7(13)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7203734