Structural controls of 2D sheet copper(i) ethylene and carbonyl coordination polymers directed by anions and solvents
Maekawa, Masahiko; Tominaga, Toshi; Sugimoto, Kunihisa; Okubo, Takashi; Kuroda‒Sowa, Takayoshi; Munakata, Megumu; Kitagawa, Susumu; CrystEngComm 14 (2012) 5955–; doi:10.1039/c2ce25211b

data_7214644
_publ_section_title
;
 Structural controls of 2D sheet copper(i) ethylene and carbonyl
 coordination polymers directed by anions and solvents
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5955
_journal_paper_doi               10.1039/c2ce25211b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C38 H42 Cu4 N13, 4(B F4), 0.33(C O), 1.32(H)'
_chemical_formula_sum            'C38.32 H43.32 B4 Cu4 F16 N13 O0.33'
_chemical_formula_weight         1292.74
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.0511(8)
_cell_length_b                   14.0511(8)
_cell_length_c                   22.6054(16)
_cell_measurement_reflns_used    14763
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.78
_cell_volume                     3865.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14763
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1966
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0450P)^2^+5.6213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                3908
_reflns_number_total             3920
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25211b.txt
_cod_data_source_block           {[Cu4(Me2bpm)3(C2H4)3(MeCN)](BF4)4_0.33MeOH}n
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7214644