A two-dimensional Co^II^ coordination polymer with the ligand 1,1'-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]ferrocene
Zhou, Xiao-Li; Meng, Xiang-Ru; Hou, Hong-Wei; Acta Crystallographica Section E 63 (2007) m1717–m1717; doi:10.1107/S1600536807024294

data_2213668
_publ_section_title
;
 A two-dimensional Co^II^ coordination polymer with the ligand
 1,1'-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]ferrocene
;
_journal_coeditor_code           BH2097
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1717
_journal_page_last               m1717
_journal_paper_doi               10.1107/S1600536807024294
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co Fe2 (C8 H8 N3)4 (C2 H6 O) (H2 O)] (Cl O4)2, C6 H6 O'
_chemical_formula_moiety
'C34 H40 Co Fe2 N12 O2 2+ , 2(Cl O4 -), 3C2 H6 O'
_chemical_formula_sum            'C40 H58 Cl2 Co Fe2 N12 O13'
_chemical_formula_weight         1156.51
_chemical_name_systematic
;
poly[[aquabis{\m~2~-1,1'-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]\
ferrocene-\k^2^<i>N</i>^4^:<i>N</i>^4'^}ethanolcobalt(II)] bis(perchlorate)
ethanol trisolvate]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3708(11)
_cell_length_b                   14.2250(9)
_cell_length_c                   21.2747(14)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.39
_cell_volume                     5242.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27120
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9696
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0987P)^2^+5.0582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                6313
_reflns_number_total             9696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213668
_cod_database_fobs_code          2213668