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_7212360
_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 H21 N6 O2 Co, 1(O4 S1), 3(C2 H6 O), 4(H2 O)'
_chemical_formula_sum            'C36 H47 Co N6 O13 S'
_chemical_formula_weight         862.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 94.515(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5753(8)
_cell_length_b                   22.7664(17)
_cell_length_c                   16.4343(12)
_cell_measurement_reflns_used    5630
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.066
_cell_measurement_theta_min      2.178
_cell_volume                     3944.5(5)
_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, 2008)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.06
_diffrn_standards_number         187
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0050P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                4850
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926074a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7212360