Two New Coordination Polymers Based on Hexanuclear Metal Cluster Cores
Chen, Jinxi; Ohba, Masaaki; Kitagawa, Susumu; Chemistry Letters 35 (2006) 526–; doi:10.1246/cl.2006.526

data_8000114
_publ_section_title
;
 Two New Coordination Polymers Based on Hexanuclear Metal Cluster Cores
;
_journal_issue                   5
_journal_name_full               'Chemistry Letters'
_journal_page_first              526
_journal_paper_doi               10.1246/cl.2006.526
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C8 H9 Br N O5 Zn'
_chemical_formula_weight         344.44
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.0568(11)
_cell_length_b                   16.0568(11)
_cell_length_c                   7.6324(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1704.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13525
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    5.682
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1014
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0451P)^2^+4.7843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2349
_reflns_number_total             2603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-526sup2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               8000114