Contrasting Structures of Two Adducts of Zinc Crotonate with Substituted Pyridines
Clegg, W.; Hunt, P. A.; Straughan, B. P.; Acta Crystallographica Section C 51 (1995) 613–617; doi:10.1107/S0108270194011315

data_2003377
_publ_section_title
;
 Contrasting Structures of Two Adducts of Zinc Crotonate with
 Substituted Pyridines
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              613
_journal_page_last               617
_journal_paper_doi               10.1107/S0108270194011315
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C28 H28 N4 O8 Zn2'
_chemical_formula_weight         679.28
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0761(6)
_cell_length_b                   12.2729(6)
_cell_length_c                   21.0414(14)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     3118.5(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93 and local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       Stoe-Siemens
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg,'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7471
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        37
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .351
_refine_diff_density_min         -.231
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_obs          0.0288
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0398P)^2^ + 1.2129P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0840
_refine_ls_wR_factor_obs         0.0740
_reflns_number_observed          2341
_reflns_number_total             2897
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1144.cif
_cod_data_source_block           zncrotcn
_cod_database_code               2003377
_cod_database_fobs_code          2003377