Coordination assemblies of Coii/Niii/Mnii/Znii with 1,1′-biphenyl-2,2′-dicarboxylic acid and three positional isomeric ligands: structural diversity and properties
Huang, Fu-Ping; Bian, He-Dong; Yu, Qing; Tian, Jin-Lei; Liang, Hong; Yan, Shi-Ping; Liao, Dai-Zheng; Cheng, Peng; CrystEngComm 13 (2011) 6538–; doi:10.1039/c1ce05562c

data_7206651
_publ_section_title
;
 Coordination assemblies of Coii/Niii/Mnii/Znii with
 1,1&#x2032;-biphenyl-2,2&#x2032;-dicarboxylic acid and three positional
 isomeric ligands: structural diversity and properties
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6538
_journal_paper_doi               10.1039/c1ce05562c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C52 H52 N10 Ni2 O17'
_chemical_formula_weight         1206.34
_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                100.03(3)
_cell_angle_beta                 99.52(3)
_cell_angle_gamma                97.24(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6870(19)
_cell_length_b                   11.870(2)
_cell_length_c                   12.456(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1373.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.1461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7839
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0907
_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^)+(0.0953P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                2963
_reflns_number_total             4742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05562c.txt
_cod_data_source_block           aa2
_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.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206651