Diverse topologies of six coordination polymers constructed from a tris(4-imidazolylphenyl)amine ligand and different carboxylates
Wu, Hua; Ma, Jian-Fang; Liu, Ying-Ying; Yang, Jin; Liu, Hai-Yan; CrystEngComm 13 (2011) 7121–; doi:10.1039/c1ce05889d

data_7206838
_publ_section_title
;
 Diverse topologies of six coordination polymers constructed from a
 tris(4-imidazolylphenyl)amine ligand and different carboxylates
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7121
_journal_paper_doi               10.1039/c1ce05889d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'2(C63 H52 O6 N14 Cu2),2(C8 H4 O4), 3(C H4 O), 8(H2 O)'
_chemical_formula_sum            'C145 H140 Cu4 N28 O31'
_chemical_formula_weight         3025.01
_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                91.108(5)
_cell_angle_beta                 107.134(6)
_cell_angle_gamma                115.870(7)
_cell_formula_units_Z            1
_cell_length_a                   13.8890(13)
_cell_length_b                   15.7580(10)
_cell_length_c                   21.9600(12)
_cell_measurement_reflns_used    14596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.3
_cell_volume                     4071.1(6)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         14596
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                6961
_reflns_number_total             14596
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce05889d.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        4071.1(5)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7206838