(Heptanedioato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) hexahydrate
Lin, Jian-Li; Wang, Yuan-Yuan; Acta Crystallographica Section E 64 (2008) m527–m528; doi:10.1107/S1600536808006004

data_2217948
_publ_section_title
;(Heptanedioato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 hexahydrate
;
_journal_coeditor_code           IS2271
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m527
_journal_page_last               m528
_journal_paper_doi               10.1107/S1600536808006004
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C7 H10 O4) (C12 H8 N2)2], 6H2 O'
_chemical_formula_moiety         'C31 H26 N4 O4 Zn, 6(H2 O)'
_chemical_formula_sum            'C31 H38 N4 O10 Zn'
_chemical_formula_weight         692.02
_chemical_melting_point          163
_chemical_name_systematic
;(Heptanedioato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')zinc(II)
 hexahydrate
;
_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                 96.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2050(18)
_cell_length_b                   21.241(4)
_cell_length_c                   16.598(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     3224.6(11)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/2\q
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9226
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al</i>., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.288
_refine_ls_extinction_coef       0.00132(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0346P)^2^+1.0334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3956
_reflns_number_total             7393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2271.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217948
_cod_database_fobs_code          2217948