From (3,6)-Connectedkgd,chiralanhto (3,8)-connectedtfz-dNets in Low Nuclear Metal Cluster-Based Networks with Triangular Pyridinedicarboxylate Ligand
Hou, Juan-Juan; Zhang, Rong; Qin, Ying-Lian; Zhang, Xian-Ming; Crystal Growth & Design 13 (2013) 1618–; doi:10.1021/cg301827p

data_4507619
_publ_section_title
;
 From (3,6)-Connectedkgd,chiralanhto (3,8)-connectedtfz-dNets in Low
 Nuclear Metal Cluster-Based Networks with Triangular
 Pyridinedicarboxylate Ligand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1618
_journal_paper_doi               10.1021/cg301827p
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C52 H41 N4 Ni3 O22'
_chemical_formula_weight         1249.96
_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                89.705(4)
_cell_angle_beta                 79.165(4)
_cell_angle_gamma                68.680(5)
_cell_formula_units_Z            1
_cell_length_a                   9.7011(5)
_cell_length_b                   9.7984(5)
_cell_length_c                   14.9629(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1298.24(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7133
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             641
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.065
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1217P)^2^+3.7942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                4988
_reflns_number_total             5569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301827p_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        1298.24(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507619