A linear trinuclear CaZn~2~ complex with bridging benzoate ligands
Necefoglu, Hacali; Clegg, William; Scott, Andrew J.; Acta Crystallographica Section E 58 (2002) m123–m124; doi:10.1107/S160053680200209X

data_2200939
_publ_section_title
;
 A linear trinuclear CaZn~2~ complex with bridging benzoate ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m123
_journal_page_last               m124
_journal_paper_doi               10.1107/S160053680200209X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ca Zn2 (C7 H5 O2)6 (C10 H14 N2 O)2]'
_chemical_formula_moiety         'C62 H58 Ca N4 O14 Zn2'
_chemical_formula_sum            'C62 H58 Ca N4 O14 Zn2'
_chemical_formula_weight         1253.94
_chemical_name_systematic
;
 ?
;
_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                 107.207(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.347(2)
_cell_length_b                   10.7691(13)
_cell_length_c                   17.647(2)
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.0
_cell_volume                     2967.6(6)
_computing_cell_refinement       'local programs'
_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      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .937
_diffrn_measured_fraction_theta_max .892
_diffrn_measurement_device_type  'Siemens 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  .0394
_diffrn_reflns_av_sigmaI/netI    .0384
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .963
_exptl_absorpt_correction_T_max  .925
_exptl_absorpt_correction_T_min  .860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_refine_diff_density_max         .407
_refine_diff_density_min         -.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          .0519
_refine_ls_R_factor_gt           .0398
_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^)+(0.0348P)^2^+2.7427P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0894
_refine_ls_wR_factor_ref         .0966
_reflns_number_gt                4193
_reflns_number_total             4938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6136.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200939
_cod_database_fobs_code          2200939