Diaqua[methyl 4-<i>O</i>-benzyl-2,3,6-tri-<i>O</i>-(2-picolyl)-α-<small>D</small>-mannopyranoside]cobalt(II) bis(perchlorate) monohydrate: partial coordination of a ligand derived from <small>D</small>-mannose
Cisnetti, Federico; Guillot, Regis; Thérisod, Michel; Policar, Clotilde; Acta Crystallographica Section C 63 (2007) m201–m203; doi:10.1107/S0108270107013522

data_2015947
_publ_section_title
;Diaqua[methyl
 4-<i>O</i>-benzyl-2,3,6-tri-<i>O</i>-(2-picolyl)-\a-<small>D</small>-mannopyranoside]cobalt(II)
 bis(perchlorate) monohydrate: partial coordination of a ligand derived from
 <small>D</small>-mannose
;
_journal_coeditor_code           GD3097
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m201
_journal_page_last               m203
_journal_paper_doi               10.1107/S0108270107013522
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C32 H35 N3 O6) (H2 O)2] (Cl O4)2, H2 O'
_chemical_formula_moiety         'C32 H39 Co N3 O8, 2(Cl O4), H2 O'
_chemical_formula_sum            'C32 H41 Cl2 Co N3 O17'
_chemical_formula_weight         869.51
_chemical_name_systematic
;Diaqua[methyl
 4-O-benzyl-2,3,6-tri-O-(2-picolyl)-\a-D-mannopyranoside]cobalt(II)
bis(perchlorate)
 monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7451(4)
_cell_length_b                   11.0327(4)
_cell_length_c                   31.2265(12)
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      2.26
_cell_volume                     3701.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;  ORTEP-3.2 (Brueggemann & Schmid, 1990) and
   Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.622
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            18042
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.82
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.337
_refine_ls_abs_structure_details 'Flack (1983), 538 Friedel pairs???'
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                8339
_reflns_number_total             9372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3097.cif
_cod_data_source_block           I
_cod_database_code               2015947
_cod_database_fobs_code          2015947