Crystal structure of [N,N'-(bis(2-phenoxyacetic)formylidene)propane-1,3-diaminecobalt(II)] hexahydrate, [Co(C21H20N2O6)] · 6H2O
Zhan-Liang Wang; Dong-Sheng Zhu; Rong-Shun Wang; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 217–; doi:

data_8102265
_publ_section_title
;
 Crystal structure of
 [N,N'-(bis(2-phenoxyacetic)formylidene)propane-1,3-diaminecobalt(II)]
 hexahydrate, [Co(C21H20N2O6)] &#x00B7; 6H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     '[Co(C~21~H~20~N~2~~O~6~)]^.^6H~2O'
_chemical_formula_sum            'C21 H32 Co N2 O12'
_chemical_formula_weight         563.42
_chemical_name_systematic
;
[N,N'-(bis(2-phenoxyacetic)formylidene)propane-1,3-diamine-cobalt(II)] 
hexahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.1100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6630(10)
_cell_length_b                   14.3391(10)
_cell_length_c                   17.6028(11)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.73
_cell_volume                     5175.4(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4651
_reflns_number_total             6245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2229.cff
_cod_data_source_block           Co
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11

 Marking atoms 'C5', 'H5A' and 'C5'', 'H5'A' as belonging to disorder groups
 '1' and '2' respectively after consulting the original publication.

 Antanas Vaitkus,
 2017-09-09
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102265