Oriented growth of a single crystalline Cu(111) flake synthesized by pyrolysis of coordination polymer [(CuBr)2(bpy)]n (bpy = 2,2′-bipyridine)
Liu, Zhi-Fang; Zhu, Ai-Xin; Lam, Chi-Keung; Xie, Guang-Wei; Liang, Chao-Lun; Chen, Xiao-Ming; Qiao, Zheng-Ping; CrystEngComm 11 (2009) 1303–; doi:10.1039/b819813f

data_7200668
_publ_section_title
;
 Oriented growth of a single crystalline Cu(111) flake synthesized by
 pyrolysis of coordination polymer [(CuBr)2(bpy)]n (bpy =
 2,2&#x2032;-bipyridine)
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1303
_journal_paper_doi               10.1039/b819813f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C40 H32 Br8 Cu8 N8'
_chemical_formula_weight         1772.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.596(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.9045(10)
_cell_length_b                   15.876(4)
_cell_length_c                   19.915(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1213.4(5)
_computing_cell_refinement       'SAINT-PLUS for Windows NT, Ver. 6.0'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT-PLUS for Windows NT, Ver. 6.0'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex CCD '
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6599
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    10.060
_exptl_absorpt_correction_T_max  0.5836
_exptl_absorpt_correction_T_min  0.2646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0371
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                1663
_reflns_number_total             2373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819813f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200668