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_7207239
_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         'C20 H20 B2 Cu3 F8 N8, B F4'
_chemical_formula_sum            'C20 H20 B3 Cu3 F12 N8'
_chemical_formula_weight         823.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 132.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8286(7)
_cell_length_b                   12.9965(5)
_cell_length_c                   15.3593(5)
_cell_measurement_reflns_used    16008
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      3.135
_cell_volume                     3062.17(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17589
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0296P)^2^+7.7916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2955
_reflns_number_total             3464
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce06328f.txt
_cod_data_source_block
{[Cu3(bpm)2(C2H4)2](BF4)3}n_Complex-3-CCDC829825
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207239