Construction of transition-metal coordination polymers using multifunctional imidazole dicarboxylates as spacers
Xiong, Zhifang; Shi, Bingbing; Li, Li; Zhu, Yanyan; Li, Gang; CrystEngComm 15 (2013) 4885–; doi:10.1039/c3ce40511g

data_7210223
_publ_section_title
;
 Construction of transition-metal coordination polymers using
 multifunctional imidazole dicarboxylates as spacers
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4885
_journal_paper_doi               10.1039/c3ce40511g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C72 H0 N12 O60 Zn9'
_chemical_formula_weight         2581.17
_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                110.7850(10)
_cell_angle_beta                 108.123(2)
_cell_angle_gamma                108.1230(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9799(8)
_cell_length_b                   14.9811(5)
_cell_length_c                   14.9811(5)
_cell_measurement_temperature    298(2)
_cell_volume                     2454.30(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.1039
_diffrn_reflns_av_sigmaI/netI    0.2307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13325
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.5489
_exptl_absorpt_correction_T_min  0.3963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9172
_refine_ls_number_restraints     1872
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2140
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+2.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3007
_refine_ls_wR_factor_ref         0.3458
_reflns_number_gt                4359
_reflns_number_total             9172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40511g.txt
_cod_data_source_block           a6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2454.29(18)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7210223