Structural diversity of transition-metal complexes derived from N-propionic acid functionalized 1,4,7-triazacyclononane: From enchanting cluster motifs to unprecedented homometallic polymeric networks
Zhang, Zhong; Lu, Jian-Qi; Wu, Di-Feng; Chen, Zi-Lu; Liang, Fu-Pei; Wang, Zhi-Lin; CrystEngComm 14 (2012) 1354–; doi:10.1039/c1ce05816a

data_7207016
_publ_section_title
;
 Structural diversity of transition-metal complexes derived from
 N-propionic acid functionalized 1,4,7-triazacyclononane: From enchanting
 cluster motifs to unprecedented homometallic polymeric networks
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1354
_journal_paper_doi               10.1039/c1ce05816a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H52 Cd2 N6 O12, 2(Cl O4)'
_chemical_formula_sum            'C30 H52 Cd2 Cl2 N6 O20'
_chemical_formula_weight         1112.48
_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                70.239(3)
_cell_angle_beta                 86.463(3)
_cell_angle_gamma                70.013(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5334(19)
_cell_length_b                   10.120(2)
_cell_length_c                   12.316(2)
_cell_measurement_reflns_used    612
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.92
_cell_measurement_theta_min      2.27
_cell_volume                     1048.9(3)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5785
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7574
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0500P)^2^+1.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                3071
_reflns_number_total             4049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05816a.txt
_cod_data_source_block           3
_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        1049.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207016