Synthesis, structures and properties of nickel(ii) and cobalt(ii) metal‒organic frameworks based on a flexible tricarboxylate ligand H3TTG and different pyridyl-containing ligands
Wang, Su-Na; Bai, Junfeng; Li, Yi-Zhi; Pan, Yi; Scheer, Manfred; You, Xiao-Zeng; CrystEngComm 9 (2007) 1084–; doi:10.1039/b710413h

data_7203085
_publ_section_title
;
 Synthesis, structures and properties of nickel(ii) and cobalt(ii)
 metal--organic frameworks based on a flexible tricarboxylate ligand
 H3TTG and different pyridyl-containing ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1084
_journal_paper_doi               10.1039/b710413h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety
'C19 H24 N8 Ni O9, 0.4(H2 O), 0.4(H2 O), 0.4(H2 O), 0.4(H2 O), 0.4(H2 O)'
_chemical_formula_sum            'C19 H28 N8 Ni O11'
_chemical_formula_weight         603.20
_chemical_name_systematic
;
?
;
_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                90.00
_cell_angle_beta                 107.433(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.632(4)
_cell_length_b                   13.811(7)
_cell_length_c                   11.323(5)
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.44
_cell_volume                     1437.1(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8042
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0921P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                4008
_reflns_number_total             5267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710413h.txt
_cod_data_source_block           050627f
_cod_original_cell_volume        1437.0(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203085