Alternative two-dimensional embrace nets formed by metal complexes of 4′-phenylterpyridine crystallised with hydrophilic anions
McMurtrie, John; Dance, Ian; CrystEngComm 12 (2010) 3207–; doi:10.1039/c003035j

data_7238257
_publ_section_title
;
 Alternative two-dimensional embrace nets formed by metal complexes of
 4&#x2032;-phenylterpyridine crystallised with hydrophilic anions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3207
_journal_paper_doi               10.1039/c003035j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '1(C42 H30 N6 Ru1), 2(C7 H7 O3 S1), 4(H2 O)'
_chemical_formula_sum            'C56 H52 N6 O10 Ru S2'
_chemical_formula_weight         1134.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.288(2)
_cell_angle_beta                 80.129(2)
_cell_angle_gamma                74.624(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1806(8)
_cell_length_b                   15.0165(14)
_cell_length_c                   19.4587(18)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.791
_cell_measurement_theta_min      2.822
_cell_volume                     2541.1(4)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.922
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.05
_diffrn_standards_number         268
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.124
_refine_diff_density_max         2.217
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         11619
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0100P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                9965
_reflns_number_total             11619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003035j.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238257