Co(dmgH)~2~(NO~2~)[C~6~H~3~(CH~3~)~2~NH~2~]‒Co(dmgH)~2~(NO~2~)(C~6~H~3~Cl~2~NH~2~) cocrystal
Calmuschi, Beatrice; Kalf, Irmgard; Kirch, Monika; Thamer, Katja; Englert, Ulli; Acta Crystallographica Section E 58 (2002) m402–m403; doi:10.1107/S160053680201187X

data_2201271
_publ_section_title
;Co(dmgH)~2~(NO~2~)[C~6~H~3~(CH~3~)~2~NH~2~]--Co(dmgH)~2~(NO~2~)(C~6~H~3~Cl~2~NH~2~)
 cocrystal
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m402
_journal_page_last               m403
_journal_paper_doi               10.1107/S160053680201187X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (N1 O2) (C4 H7 N2 O2)2 (C7 H8 Cl1 N1)]'
_chemical_formula_sum            'C15 H22 Cl Co N6 O6'
_chemical_formula_weight         476.77
_chemical_name_systematic
;
(3,4-dimethylaniline)bis(dimethylglyoximato)nitrocobalt(III)--
(3,4-dichloroaniline)bis(dimethylglyoximato)nitrocobalt(III)
cocrystal
;
_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                116.95(3)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                96.00(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0400(14)
_cell_length_b                   11.890(2)
_cell_length_c                   13.104(3)
_cell_measurement_reflns_used    10332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.26
_cell_volume                     969.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .974
_diffrn_measured_fraction_theta_max .974
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       \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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10330
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.5660
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .693
_refine_diff_density_min         -.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.084P)^2^+0.4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                3246
_reflns_number_total             4855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6159.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.084P)^2^+0.4P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.084P)^2^+0.4P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        969.1(3)
_cod_database_code               2201271
_cod_database_fobs_code          2201271