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_7207238
_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 Cl2 Cu3 N8 O8, Cl O4'
_chemical_formula_sum            'C20 H20 Cl3 Cu3 N8 O12'
_chemical_formula_weight         861.44
_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                 132.126(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8073(9)
_cell_length_b                   13.2133(18)
_cell_length_c                   15.3486(11)
_cell_measurement_reflns_used    11447
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.78
_cell_volume                     3129.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      108(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11447
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0690P)^2^+14.6926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                2606
_reflns_number_total             3561
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce06328f.txt
_cod_data_source_block
{[Cu3(bpm)2(C2H4)2](ClO4)3}n_Complex-2-CCDC829824
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207238