Syntheses, Structures, and Luminescent Properties of a Series of Coordination Compounds Based on (4-Carboxylphenyl) (4-(2′-Carboxylphenyl)benzyl) Ether and Different N-Donor Ligands
Zhang, Ying; Yang, Jin; Yang, Yan; Guo, Jiao; Ma, Jian-Fang; Crystal Growth & Design 12 (2012) 4060–; doi:10.1021/cg300540d

data_4506496
_publ_section_title
;
 Syntheses, Structures, and Luminescent Properties of a Series of
 Coordination Compounds Based on (4-Carboxylphenyl)
 (4-(2&#x2032;-Carboxylphenyl)benzyl) Ether and Different N-Donor Ligands
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4060
_journal_paper_doi               10.1021/cg300540d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C33 H24 N2 Ni O6'
_chemical_formula_sum            'C33 H24 N2 Ni O6'
_chemical_formula_weight         603.25
_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                91.536(3)
_cell_angle_beta                 91.420(3)
_cell_angle_gamma                113.823(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1570(4)
_cell_length_b                   10.8830(5)
_cell_length_c                   13.3840(5)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0355
_cell_measurement_theta_min      2.7691
_cell_volume                     1351.88(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2619
_reflns_number_total             4753
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg300540d_si_002.cif
_cod_data_source_block           Compound-7
_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_sg_symbol_H-M      P-1
_cod_database_code               4506496