Crystal structure of an unknown solvate of {2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(<i>N</i>-ferrocenylisonicotinamide-κ<i>N</i>^1^)cobalt(II): a Co^II^‒salen complex that forms hydrogen-bonded dimers
Brautigam, Bryan; Herholdt, Chelsea; Farnsworth, William; Brudi, Ellen; McDonald, Eric; Wu, Guang; Contakes, Stephen; Acta Crystallographica Section E 71 (2015) 1100–1104; doi:10.1107/S2056989015014723

data_2241058
_publ_section_title
;
 Crystal structure of an unknown solvate of
 {2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(<i>N</i>-ferrocenylisonicotinamide-\k<i>N</i>^1^)cobalt(II):
 a Co^II^--salen complex that forms hydrogen-bonded dimers
;
_journal_coeditor_code           ZL2632
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1100
_journal_page_last               1104
_journal_paper_doi               10.1107/S2056989015014723
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Co Fe (C5 H5) (C16 H14 N2 O2) (C11 H9 N2O)]'
_chemical_formula_moiety         'C32 H28 Co Fe N4 O3'
_chemical_formula_sum            'C32 H28 Co Fe N4 O3'
_chemical_formula_weight         631.36
_chemical_name_systematic
{2,2'-[Ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>}(<i>N</i>-ferrocenylisonicotinamide-\k<i>N</i>^1^)cobalt(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
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_cell_angle_beta                 85.234(5)
_cell_angle_gamma                80.047(5)
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_cell_length_a                   10.684(2)
_cell_length_b                   11.989(3)
_cell_length_c                   13.858(3)
_cell_measurement_temperature    100
_cell_volume                     1720.3(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
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_computing_data_reduction
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APEX2 (Bruker, 2005)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
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olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         27.219
_diffrn_reflns_theta_min         1.493
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_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2012; Sheldrick, 2012)
;
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       plates
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7295
_refine_ls_number_restraints     638
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3968
_reflns_number_total             7295
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_cell_volume        1720.2(7)
_cod_database_code               2241058
_shelx_fab_checksum              53873
_cod_database_fobs_code 2241058