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_7238256
_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), 1(C14 H6 N2 O8 Ni1), 15(H2 O)'
_chemical_formula_sum            'C56 H66 N8 Ni O23 Ru'
_chemical_formula_weight         1378.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 100.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2954(11)
_cell_length_b                   29.813(3)
_cell_length_c                   20.198(2)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.772
_cell_measurement_theta_min      2.431
_cell_volume                     6100.5(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Brucker 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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0.03
_diffrn_standards_number         311
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faced
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         14597
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0425
_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^+16.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                10636
_reflns_number_total             14597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003035j.txt
_cod_data_source_block           4
_cod_original_cell_volume        6100.3(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7238256