Polydentate ligand construction: intramolecular condensation reactions in the synthesis of imine-containing ligands
Browne, Julian M. W.; Wikaira, Jan; Fitchett, Christopher M.; Hartshorn, Richard M.; Journal of the Chemical Society, Dalton Transactions  (2002) 2227–; doi:10.1039/b111556a

data_7011438
_publ_section_title
;
 Polydentate ligand construction: intramolecular condensation reactions
 in the synthesis of imine-containing ligands
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2227
_journal_paper_doi               10.1039/b111556a
_journal_year                    2002
_chemical_formula_sum            'C20 H36 Cl4 Co2 N8 O10 Zn'
_chemical_formula_weight         873.60
_chemical_name_systematic
; 
? 
;
_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                 111.397(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.501(3)
_cell_length_b                   19.753(4)
_cell_length_c                   14.227(3)
_cell_measurement_temperature    163(2)
_cell_volume                     3271.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41392
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995)A51 33-38'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.759
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+3.9734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5742
_reflns_number_total             6690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111556a.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2018-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         436.80
_cod_original_formula_units_Z            8
_cod_original_cell_volume        3270.9(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C10 H18 Cl2 Co N4 O5 Zn0.50'
_cod_database_code               7011438