The structure of {[Co(pht)(bpy)(H~2~O)]·3H~2~O}~<i>n~</i> (pht is phthalate and bpy is 4,4'-bipyridine) and the role of solvent water clusters in structure stability
Harvey, Miguel Angel; Suarez, Sebastián; Doctorovich, Fabio; Cukiernik, Fabio D.; Baggio, Ricardo; Acta Crystallographica Section C 70 (2014) 440–444; doi:10.1107/S2053229614006950

data_2019468
_publ_section_title
;
 The structure of {[Co(pht)(bpy)(H~2~O)]&#x00B7;3H~2~O}~<i>n~</i> (pht is
 phthalate and bpy is 4,4'-bipyridine) and the role of solvent water
 clusters in structure stability
;
_journal_coeditor_code           YF3058
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              440
_journal_page_last               444
_journal_paper_doi               10.1107/S2053229614006950
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C8 H4 O4) (C10 H8 N2) (H2 O)] , 3H2 O'
_chemical_formula_moiety         'C18 H14 Co  N2 O5, 3(H2 O)'
_chemical_formula_sum            'C18 H20 Co N2 O8'
_chemical_formula_weight         451.30
_chemical_name_systematic
'Poly[[aqua(\m-benzene-1,2-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^)(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')cobalt(II)] trihydrate]'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.564(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0975(6)
_cell_length_b                   8.4039(3)
_cell_length_c                   11.3732(6)
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.76
_cell_volume                     956.85(10)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14398
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.310
_refine_ls_abs_structure_details 'Flack (1983), with 2206 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.4467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                4096
_reflns_number_total             4451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3058sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019468.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2019468
_cod_database_fobs_code          2019468