Synthesis, structure, fluorescent and magnetic properties of a series of coordination polymers based on a long and flexible bis-triazole ligand
Wang, Nan; Feng, Yue-Chao; Shi, Wei; Zhao, Bin; Cheng, Peng; Liao, Dai-Zheng; Yan, Shi-Ping; CrystEngComm 14 (2012) 2769–; doi:10.1039/c2ce06290a

data_7207541
_publ_section_title
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 Synthesis, structure, fluorescent and magnetic properties of a series of
 coordination polymers based on a long and flexible bis-triazole ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2769
_journal_paper_doi               10.1039/c2ce06290a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C204 H180 Cl14 Cu8 N72 O63'
_chemical_formula_weight         5652.90
_chemical_name_systematic
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?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.5716(7)
_cell_length_b                   34.6846(7)
_cell_length_c                   37.7791(8)
_cell_measurement_reflns_used    12429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2590
_cell_measurement_theta_min      2.4266
_cell_volume                     46611.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            31360
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             23050
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.214
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1674
_refine_ls_number_reflns         16247
_refine_ls_number_restraints     3425
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                11655
_reflns_number_total             16247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06290a.txt
_cod_data_source_block           p090916h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7207541