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_7214646
_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_absolute_configuration ad
_chemical_formula_sum            'C37 H30 Cu4 F24 N14 O3 P4'
_chemical_formula_weight         1552.79
_chemical_name_systematic
;
?
;
_space_group_IT_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
_audit_creation_date             2010-12-13T20:40:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.3797(15)
_cell_length_b                   14.3797(15)
_cell_length_c                   23.083(3)
_cell_measurement_temperature    120(2)
_cell_volume                     4133.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10806
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+30.4239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                3882
_reflns_number_total             4212
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25211b.txt
_cod_data_source_block           {[Cu4(Me2bpm)3(CO)3(MeCN)](PF6)4_0.33MeCN}n
_cod_original_cell_volume        4133.6(8)
_cod_database_code               7214646