A new coordination mode of 6-methylnicotinic acid in <i>trans</i>-tetraaquabis(6-methylpyridine-3-carboxylato-κ<i>O</i>)cobalt(II) tetrahydrate
Kukovec, Boris-Marko; Popović, Zora; Pavlović, Gordana; Acta Crystallographica Section C 63 (2007) m615–m617; doi:10.1107/S0108270107056570

data_2016329
_publ_section_title
;A new coordination mode of 6-methylnicotinic acid in
 <i>trans</i>-tetraaquabis(6-methylpyridine-3-carboxylato-\k<i>O</i>)cobalt(II)
 tetrahydrate
;
_journal_coeditor_code           GD3165
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m615
_journal_page_last               m617
_journal_paper_doi               10.1107/S0108270107056570
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C7 H6 N O2)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C14 H20 Co N2 O8, 4(H2 O)'
_chemical_formula_sum            'C14 H28 Co N2 O12'
_chemical_formula_weight         475.31
_chemical_name_common
;
 tetraaqua-trans-bis(6-methylnicotinato-O)cobalt(II)
tetrahydrate
;
_chemical_name_systematic
;
tetraaqua-trans-bis(6-methylpyridine-3-carboxylato-\kO)cobalt(II)
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.829(2)
_cell_angle_beta                 78.746(3)
_cell_angle_gamma                65.357(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0284(2)
_cell_length_b                   7.3655(2)
_cell_length_c                   11.4912(4)
_cell_measurement_reflns_used    12287
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      3.99
_cell_volume                     530.07(3)
_computing_cell_refinement
'CrysAlis CCD or RED? (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14868
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.01
_diffrn_standards_interval_count '1 ref frame per 50 dc frames'
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             249
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0592P)^2^+0.0689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2783
_reflns_number_total             3062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3165.cif
_cod_data_source_block           I
_cod_database_code               2016329
_cod_database_fobs_code          2016329