Crystal structure of bis{[4'-(4-tolyl)-2,2':6'2''-terpyridine-?3N,N',N']-[?-5-hydroxybenzene-1,3-dicarboxylate-?2O,O']zinc(II)} tetrahydrate, [Zn(C22H17N3)(C8H6O5)]2 • 4H2O
Ting-Ting Zhang; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 581–; doi:

data_8103214
_publ_section_title
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 Crystal structure of
 bis{[4'-(4-tolyl)-2,2':6'2''-terpyridine-?3N,N',N']-[?-5-hydroxybenzene-1,3-dicarboxylate-?2O,O']zinc(II)}
 tetrahydrate, [Zn(C22H17N3)(C8H6O5)]2 &#x2022; 4H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              581
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C30 H25 O7 N3 Zn'
_chemical_formula_sum            'C30 H25 N3 O7 Zn'
_chemical_formula_weight         603.89
_chemical_melting_point          ?
_chemical_name_systematic
;
bis[3-(6-(pyridin-3-yl)-4-p-tolylpyridin-2-yl)
pyridine]-[5-hydroxybenzene-1,3-diato acid]
 zinc(II),Zn(C22H17N3)(C8H6O5)^.^2H2O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-04-15 # Formatted by publCIF
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.92
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0900(9)
_cell_length_b                   14.8630(7)
_cell_length_c                   14.061
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1076
_cell_measurement_theta_min      2.7353
_cell_volume                     2709.6(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97[3]
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.36
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0785P)^2^+0.5878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                3441
_reflns_number_total             6241
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3528.cff
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               8103214