Bis(2-chlorobenzoato-κ<i>O</i>)bis(phenazone-κ<i>O</i>)zinc(II) 0.612-hydrate
Maroszová, Jaroslava; Findoráková, Lenka; Györyvá, Katarína; Koman, Marian; Melník, Milan; Acta Crystallographica Section E 63 (2007) m1406–m1407; doi:10.1107/S1600536807016765

data_2213402
_publ_section_title
;
 Bis(2-chlorobenzoato-\k<i>O</i>)bis(phenazone-\k<i>O</i>)zinc(II)
 0.612-hydrate
;
_journal_coeditor_code           HK2225
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1406
_journal_page_last               m1407
_journal_paper_doi               10.1107/S1600536807016765
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn (C7 H4 Cl1 O2)2 (C11 H12 N2 O)2], 0.612H2 O'
_chemical_formula_moiety         'C36 H32 Cl2 N4 O6 Zn, 0.612(H2 O)'
_chemical_formula_sum            'C36 H33.22 Cl2 N4 O6.61 Zn'
_chemical_formula_weight         763.97
_chemical_name_systematic
;
Bis(2-chlorobenzoato-\kO)bis(phenazone-\kO)zinc(II) 0.612-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.746(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.986(3)
_cell_length_b                   9.6403(12)
_cell_length_c                   14.513(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      8.61
_cell_measurement_theta_min      4.52
_cell_volume                     3636.9(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'large-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4553
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        8.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1573
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                1981
_reflns_number_total             3853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2225.cif
_cod_data_source_block           I
_cod_original_cell_volume        3636.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213402
_cod_database_fobs_code          2213402