Single layers of a multifunctional laminar Cu(i,ii) coordination polymer
Amo-Ochoa, Pilar; Welte, Lorena; González-Prieto, Rodrigo; Sanz Miguel, Pablo J.; Gómez-García, Carlos J.; Mateo-Martí, Eva; Delgado, Salome; Gómez-Herrero, Julio; Zamora, Félix; Chemical Communications 46 (2010) 3262–3264; doi:10.1039/b919647a

data_7105487
_publ_section_title
;
 Single layers of a multifunctional laminar Cu(i,ii) coordination
 polymer
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              3262
_journal_page_last               3264
_journal_paper_doi               10.1039/b919647a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C12 H8 Br Cu2 N2 O4'
_chemical_formula_sum            'C12 H8 Br Cu2 N2 O4'
_chemical_formula_weight         451.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-03T10:23:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1012(3)
_cell_length_b                   6.71520(10)
_cell_length_c                   13.8579(3)
_cell_measurement_reflns_used    1267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.89
_cell_volume                     1312.24(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9689
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    6.301
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.63
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+3.4358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                1101
_reflns_number_total             1267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919647a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7105487