Syntheses, characterizations and properties of five new metal‒organic complexes based on flexible ligand 4,4′-(phenylazanediyl)dibenzoic acid
Zhou, Jianliang; Wang, Yuanyuan; Qin, Ling; Zhang, Mingdao; Yang, Qingxiang; Zheng, Hegen; CrystEngComm 15 (2013) 616–; doi:10.1039/c2ce26521d

data_7210638
_publ_section_title
;
 Syntheses, characterizations and properties of five new metal--organic
 complexes based on flexible ligand 4,4&#x2032;-(phenylazanediyl)dibenzoic
 acid
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              616
_journal_paper_doi               10.1039/c2ce26521d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C38 H27 N5 O4 Zn'
_chemical_formula_sum            'C38 H27 N5 O4 Zn'
_chemical_formula_weight         683.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.959(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.972(3)
_cell_length_b                   12.043(4)
_cell_length_c                   27.792(8)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.8245
_cell_measurement_theta_min      2.428
_cell_volume                     3947(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0998P)^2^+5.3641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                5397
_reflns_number_total             6922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26521d.txt
_cod_data_source_block           wyy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     ' -P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7210638