A series of three-dimensional 3d‒4f cyanide heterometallic coordination polymers: synthesis, crystal structure, photoluminescent and magnetic properties
Ma, Ying-Zhao; Zhang, Li-Min; Peng, Guo; Zhao, Chong-Jian; Dong, Ruo-Ting; Yang, Cheng-Feng; Deng, Hong; CrystEngComm 16 (2014) 667–; doi:10.1039/c3ce42025f

data_7213620
_publ_section_title
;
 A series of three-dimensional 3d--4f cyanide heterometallic coordination
 polymers: synthesis, crystal structure, photoluminescent and magnetic
 properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              667
_journal_paper_doi               10.1039/c3ce42025f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C58 H42 Cu7 Dy3 N14 O22, H2 O'
_chemical_formula_sum            'C58 H44 Cu7 Dy3 N14 O23'
_chemical_formula_weight         2237.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.4250(10)
_cell_angle_beta                 88.4240(10)
_cell_angle_gamma                86.0630(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8300(8)
_cell_length_b                   17.3115(11)
_cell_length_c                   17.8851(12)
_cell_measurement_reflns_used    10062
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.73
_cell_volume                     3519.8(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18633
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00108(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0295P)^2^+0.8294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                10062
_reflns_number_total             12736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42025f.txt
_cod_data_source_block           I-E
_cod_database_code               7213620