Novel three-dimensional Ln‒Ag 4d‒4f heteropentametallic helix-based microporous metal‒organic framework with unprecedented (3,4,5,6)-connected topology constructed from isonicotinate ligand
Li, Zhao-Yang; Dai, Jing-Wei; Yue, Shan-Tang; Liu, Ying-Liang; CrystEngComm 12 (2010) 2014–; doi:10.1039/c000058b

data_7212429
_publ_section_title
;
 Novel three-dimensional Ln--Ag 4d--4f heteropentametallic helix-based
 microporous metal--organic framework with unprecedented
 (3,4,5,6)-connected topology constructed from isonicotinate ligand
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2014
_journal_paper_doi               10.1039/c000058b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'C74 H62 Ag6 La4 N12 O35, 4(N O3), 2(H O0.50), 2(H2 O)'
_chemical_formula_sum            'C74 H68 Ag6 La4 N16 O50'
_chemical_formula_weight         3184.31
_chemical_name_systematic
;
?
;
_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                 95.9240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1160(8)
_cell_length_b                   33.9351(16)
_cell_length_c                   8.3694(4)
_cell_measurement_reflns_used    5276
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.16
_cell_volume                     4835.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        APEX-II
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            26645
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3068.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                7205
_reflns_number_total             9481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000058b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212429