Two cobalt(II) supramolecular isomers based on <i>N</i>,<i>N</i>'-bis(pyridin-3-yl)oxalamide induced by the molecular orientation of lattice DMF molecules
Zhong, Di-Chang; Wen, Ya-Qiong; Deng, Ji-Hua; Jian, Tao-Hua; Wang, Ke-Jun; Acta Crystallographica Section C 72 (2016) 170–173; doi:10.1107/S205322961600156X

data_2020410
_publ_section_title
;
 Two cobalt(II) supramolecular isomers based on
 <i>N</i>,<i>N</i>'-bis(pyridin-3-yl)oxalamide induced by the molecular
 orientation of lattice DMF molecules
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              170
_journal_page_last               173
_journal_paper_doi               10.1107/S205322961600156X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co Cl2 (C12 H10 N4 O2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C30 H34 Cl2 Co N10 O6'
_chemical_formula_sum            'C30 H34 Cl2 Co N10 O6'
_chemical_formula_weight         760.50
_chemical_name_systematic
;<i>catena</i>-Poly[[[dichloridocobalt(II)]-bis[\m-<i>N</i>,</i>N</i>'-bis(pyridin-3-yl)oxalamide-\k^2^<i>N</i>:<i>N</i>']] dimethylformamide
disolvate]
;
_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                82.304(3)
_cell_angle_beta                 84.182(2)
_cell_angle_gamma                78.163(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5194(3)
_cell_length_b                   10.0059(3)
_cell_length_c                   10.2685(3)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.01
_cell_volume                     846.53(5)
_computing_cell_refinement
;
SMART (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                1836
_reflns_number_total             2951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3029sup1.cif
_cod_data_source_block           1a
_cod_database_code               2020410
_cod_database_fobs_code 2020410