Four supramolecular isomers of dichloridobis(1,10-phenanthroline)cobalt(II): synthesis, structure characterization and isomerization
Chen, Xiaocui; Han, Shumin; Wang, Ruiyao; Li, Yuan; Acta Crystallographica Section C 72 (2016) 6–13; doi:10.1107/S2053229615022779

data_2020310
_publ_section_title
;
 Four supramolecular isomers of
 dichloridobis(1,10-phenanthroline)cobalt(II): synthesis, structure
 characterization and isomerization
;
_journal_coeditor_code           LG3174
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              6
_journal_page_last               13
_journal_paper_doi               10.1107/S2053229615022779
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co Cl2 (C12 H8 N2)2], C3 H7 N O'
_chemical_formula_moiety         'C24 H16 Cl2 Co N4, C3 H7 N O'
_chemical_formula_sum            'C27 H23 Cl2 Co N5 O'
_chemical_formula_weight         563.33
_chemical_name_systematic
;
Dichloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
dimethylformamide monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 94.487(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0920(8)
_cell_length_b                   11.1929(6)
_cell_length_c                   14.1149(8)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.07
_cell_volume                     2534.5(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
APEX2 (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 1999)
and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 1999)
and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 VENTURE Photon 100 CMOS
;
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6431
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
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_exptl_crystal_density_diffrn    1.476
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_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.3790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                4510
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           IIB
_cod_depositor_comments
;Adding full bibliography for 2020309--2020310.cif.

 Adding full bibliography for 2020309--2020310.cif.
;
_cod_database_code               2020310
_cod_database_fobs_code          2020310
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.838
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