Alternative metal grid structures formed by [M(terpy)2]2+ and [M(terpyOH)2]2+ complexes with small and large tetrahedral dianions, and by [Ru(terpy)2]0
McMurtrie, John; Dance, Ian; CrystEngComm 12 (2010) 2700–; doi:10.1039/b926074a

data_7212359
_publ_section_title
;
 Alternative metal grid structures formed by [M(terpy)2]2+ and
 [M(terpyOH)2]2+ complexes with small and large tetrahedral dianions, and
 by [Ru(terpy)2]0
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2700
_journal_paper_doi               10.1039/b926074a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'C30 H22 N6 Ni O2, O4 S, C2 H6 O, C H4 O, 0.5(H2 O)'
_chemical_formula_sum            'C33 H33 N6 Ni O8.5 S'
_chemical_formula_weight         740.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                83.930(2)
_cell_angle_beta                 76.683(3)
_cell_angle_gamma                78.476(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8394(7)
_cell_length_b                   13.6356(10)
_cell_length_c                   13.7228(10)
_cell_measurement_reflns_used    6964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.256
_cell_measurement_theta_min      2.607
_cell_volume                     1574.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et. al., 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.945
_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    0.0205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         416
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.6878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                6933
_reflns_number_total             7380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926074a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33 H33 N6 Ni O8.50 S'
_cod_database_code               7212359