Polydentate ligand construction: a re-examination of an intramolecular condensation reactionElectronic supplementary information (ESI) available: crystal data tables. See http://www.rsc.org/suppdata/dt/b1/b104976n/
Browne, Julian M. W.; Wikaira, Jan; Hartshorn, Richard M.; Journal of the Chemical Society, Dalton Transactions  (2001) 3513–; doi:10.1039/b104976n

data_7010884
_publ_section_title
;
 Polydentate ligand construction: a re-examination of an intramolecular
 condensation reactionElectronic supplementary information (ESI)
 available: crystal data tables. See
 http://www.rsc.org/suppdata/dt/b1/b104976n/
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3513
_journal_paper_doi               10.1039/b104976n
_journal_year                    2001
_chemical_formula_sum            'C10 H29 Cl5 Co N5 O2 Zn'
_chemical_formula_weight         552.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.980(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.548(3)
_cell_length_b                   8.838(2)
_cell_length_c                   22.210(6)
_cell_measurement_temperature    163(2)
_cell_volume                     2045.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15317
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 pp33-38'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                3273
_reflns_number_total             4154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104976n.txt
_cod_data_source_block           exo-ffms-[Co(tetraenol)Cl]ZnCl4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010884