Stabilization of the 2D inclined interpenetrated net of {[Co(bpe)(tp)(H2O)2]n by replacement of lattice water molecules with appropriate solvent
Manna, Subal Chandra; Okamoto, Ken-ichi; Zangrando, Ennio; Chaudhuri, Nirmalendu Ray; CrystEngComm 9 (2007) 199–; doi:10.1039/b617277f

data_7202625
_publ_section_title
;
 Stabilization of the 2D inclined interpenetrated net of
 {[Co(bpe)(tp)(H2O)2]n by replacement of lattice water molecules with
 appropriate solvent
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              199
_journal_paper_doi               10.1039/b617277f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C20 H20 Co N2 O6, 2.5(H2 O)'
_chemical_formula_sum            'C20 H25 Co N2 O8.5'
_chemical_formula_weight         488.35
_chemical_name_common
;terephthalato-bisaquo-1,2-bis(4-pirydyl)ethane-cobalt(ii)
hydrated
;
_chemical_name_systematic
;
terephthalato-bisaquo-1,2-bis(4-pirydyl)ethane-cobalt(II)
hydrated
;
_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                 102.552(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.459(13)
_cell_length_b                   10.458(7)
_cell_length_c                   13.063(10)
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2461(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.04 (Farrugia, 1999)'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.430
_diffrn_measured_fraction_theta_max 0.430
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40714
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+1.7155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                2425
_reflns_number_total             5920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617277f.txt
_cod_data_source_block           626548-new
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H25 Co N2 O8.50'
_cod_database_code               7202625