Diaquabis(<i>N,N</i>-diethylnicotinamide)bis(2-hydroxybenzoato)zinc(II)
Necefoglu, Hacali; Clegg, William; Scott, Andrew J.; Acta Crystallographica Section E 57 (2001) m462–m464; doi:10.1107/S1600536801015021

data_2200685
_publ_section_title
;
 Diaquabis(<i>N,N</i>-diethylnicotinamide)bis(2-hydroxybenzoato)zinc(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m462
_journal_page_last               m464
_journal_paper_doi               10.1107/S1600536801015021
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (C7 H5 O3)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H42 N4 O10 Zn'
_chemical_formula_sum            'C34 H42 N4 O10 Zn'
_chemical_formula_weight         732.09
_chemical_name_systematic
;
Diaquabis(N,N-diethylnicotinamide)bis(2-hydroxybenzoato)zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.38(8)
_cell_angle_beta                 95.06(7)
_cell_angle_gamma                114.22(6)
_cell_formula_units_Z            1
_cell_length_a                   7.652(7)
_cell_length_b                   8.903(6)
_cell_length_c                   14.664(16)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      1.0
_cell_volume                     892.5(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0547
_diffrn_reflns_av_sigmaI/netI    .0422
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3534
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .749
_exptl_absorpt_correction_T_max  .85
_exptl_absorpt_correction_T_min  .75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .22
_refine_diff_density_max         .562
_refine_diff_density_min         -.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          .0534
_refine_ls_R_factor_gt           .0503
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0461P)^2^+1.2437P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1284
_reflns_number_gt                2425
_reflns_number_total             2523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6091.cif
_cod_data_source_block           I
_cod_original_cell_volume        892.5(14)
_cod_database_code               2200685
_cod_database_fobs_code          2200685