Framework dimensionality of copper(i) coordination polymers of 4,4′-bipyrimidine controlled by anions and solvents
Maekawa, Masahiko; Tominaga, Toshi; Sugimoto, Kunihisa; Okubo, Takashi; Kuroda-Sowa, Takayoshi; Munakata, Megumu; Kitagawa, Susumu; CrystEngComm 14 (2012) 1345–; doi:10.1039/c1ce06328f

data_7207236
_publ_section_title
;
 Framework dimensionality of copper(i) coordination polymers of
 4,4&#x2032;-bipyrimidine controlled by anions and solvents
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1345
_journal_paper_doi               10.1039/c1ce06328f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C24 H18 Cu3 F9 N12 Si2'
_chemical_formula_sum            'C24 H18 Cu3 F9 N12 Si2'
_chemical_formula_weight         892.30
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.673(3)
_cell_length_b                   18.673(3)
_cell_length_c                   18.673(3)
_cell_measurement_reflns_used    35743
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     6510.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku MercuryCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35743
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.7429
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.419
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0422P)^2^+79.4008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                1247
_reflns_number_total             1248
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce06328f.txt
_cod_data_source_block           {[Cu3(bpm)3](SiF6)1.5}n_Complex-5-CCDC803345
_cod_database_code               7207236