A series of 3d‒4f heterometallic coordination polymers constructed from size-tunable copper halide clusters and lanthanide-organic motifs
Peng, Guo; Liu, Zhihui; Ma, Li; Liang, Li; Zhang, Limin; Kostakis, George. E; Deng, Hong; CrystEngComm 14 (2012) 5974–; doi:10.1039/c2ce25214g

data_7214675
_publ_section_title
;
 A series of 3d--4f heterometallic coordination polymers constructed from
 size-tunable copper halide clusters and lanthanide-organic motifs
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5974
_journal_paper_doi               10.1039/c2ce25214g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C36 H32 Br7 Cu7 Er2 N6 O16'
_chemical_formula_sum            'C36 H32 Br7 Cu7 Er2 N6 O16'
_chemical_formula_weight         2143.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 100.952(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4842(17)
_cell_length_b                   9.8497(10)
_cell_length_c                   17.4990(18)
_cell_measurement_reflns_used    6495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      1.56
_cell_volume                     2789.5(5)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16884
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    10.664
_exptl_absorpt_correction_T_max  0.3867
_exptl_absorpt_correction_T_min  0.1316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0790P)^2^+5.2852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                3774
_reflns_number_total             6495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25214g.txt
_cod_data_source_block           9
_cod_original_sg_symbol_Hall     -P2yac
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7214675