The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H~2~O)~2~]·2H~2~O}~<i>n~</i> into orthorhombic [Co(pht)(bpy)(H~2~O)~2~]~<i>n~</i> (pht is phthalate and bpy is 4,4'-bipyridine)
Harvey, Miguel Angel; Suarez, Sebastián; Cukiernik, Fabio D.; Baggio, Ricardo; Acta Crystallographica Section C 70 (2014) 978–982; doi:10.1107/S2053229614020427

data_2019669
_publ_section_title
;
 The topotactic dehydration of monoclinic
 {[Co(pht)(bpy)(H~2~O)~2~]&#x00B7;2H~2~O}~<i>n~</i> into orthorhombic
 [Co(pht)(bpy)(H~2~O)~2~]~<i>n~</i> (pht is phthalate and bpy is
 4,4'-bipyridine)
;
_journal_coeditor_code           SK3564
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              978
_journal_page_last               982
_journal_paper_doi               10.1107/S2053229614020427
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C8 H4 O4) (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Co N2 O6'
_chemical_formula_sum            'C18 H16 Co N2 O6'
_chemical_formula_weight         415.27
_chemical_name_systematic
Poly[diaqua(\m~2~-benzene-1,2-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^2^)(\m~2~-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')cobalt(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.575(5)
_cell_length_b                   11.410(5)
_cell_length_c                   10.106(5)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      3.82
_cell_volume                     873.5(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.904
_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  0.0780
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6622
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.218
_diffrn_reflns_theta_min         3.806
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.415
_refine_ls_abs_structure_details
;
Flack (1983); refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.33(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         1973
_refine_ls_number_restraints     435
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0843P)^2^+0.9480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                1427
_reflns_number_total             1973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3564sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019669.cif.'
_cod_database_code               2019669
_cod_database_fobs_code          2019669
_shelx_hkl_checksum              29702
_shelx_res_checksum              42898
_shelxl_version_number           .2013