Intra- and supramolecular interactions in <i>cis</i>,<i>mer</i>-diaquatris(1<i>H</i>-imidazole-κ<i>N</i>^3^)(terephthalato-κ<i>O</i>)cobalt(II) monohydrate
Benkanoun, Aouaouche; Balegroune, Fadila; Guehria-Laïdoudi, Achoura; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 68 (2012) m480–m481; doi:10.1107/S1600536812011993

data_2234157
_publ_section_title
;
 Intra- and supramolecular interactions in
 <i>cis</i>,<i>mer</i>-diaquatris(1<i>H</i>-imidazole-\k<i>N</i>^3^)(terephthalato-\k<i>O</i>)cobalt(II)
 monohydrate
;
_journal_coeditor_code           DS2181
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m480
_journal_page_last               m481
_journal_paper_doi               10.1107/S1600536812011993
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C8 H4 O4) (C3 H4 N2)3 (H2 O)2], H2 O'
_chemical_formula_moiety         'C17 H20 Co N6 O6, H2 O'
_chemical_formula_sum            'C17 H22 Co N6 O7'
_chemical_formula_weight         481.34
_chemical_name_systematic
;
<i>cis</i>,<i>mer</i>-diaquatris(1<i>H</i>-imidazole-
\k<i>N</i>^3^)(terephthalato-\k<i>O</i>)cobalt(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.65363(8)
_cell_length_b                   10.45169(13)
_cell_length_c                   24.7538(3)
_cell_measurement_reflns_used    35056
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      32.9124
_cell_measurement_theta_min      3.2853
_cell_volume                     1980.12(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       w\scans
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86135
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2009), using a multi-faceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0265P)^2^+1.5429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                4153
_reflns_number_total             4760
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2181.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H22 Co N6 O7 '
_cod_database_code               2234157
_cod_database_fobs_code          2234157