[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
Huang, Wei-Wei; Yang, Shi-Ping; Acta Crystallographica Section E 64 (2008) m525–m526; doi:10.1107/S1600536808005862

data_2217882
_publ_section_title
;
 [2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II)
 2-(2-carboxyphenyl)benzoate monohydrate
;
_journal_coeditor_code           CI2560
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m525
_journal_page_last               m526
_journal_paper_doi               10.1107/S1600536808005862
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn (C14 H9 O4) (C12 H8 N2)2] (C14 H9 O4), H2 O'
_chemical_formula_moiety         'C38 H25 N4 O4 Zn +, C14 H9 O4 -, H2 O'
_chemical_formula_sum            'C52 H36 N4 O9 Zn'
_chemical_formula_weight         926.24
_chemical_name_systematic
;
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II)
2-(2-carboxyphenyl)benzoate monohydrate
;
_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                77.824(2)
_cell_angle_beta                 77.294(2)
_cell_angle_gamma                85.052(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8208(11)
_cell_length_b                   13.7475(14)
_cell_length_c                   14.9231(16)
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      40.236
_cell_measurement_theta_min      4.827
_cell_volume                     2115.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.1747
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4505
_reflns_number_total             9403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2560.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2217882
_cod_database_fobs_code          2217882