Dichlorido(dimethylformamide-κ<i>O</i>)[1,4,7-tris(2-cyanoethyl)-1,4,7-triazacyclononane-κ^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^]cobalt(II)
Zhang, Zhong; Geng, Zhi-Rong; Zhao, Qun; Wang, Zhi-Lin; Acta Crystallographica Section E 64 (2008) m1041–m1042; doi:10.1107/S160053680802179X

data_2219194
_publ_section_title
Dichlorido(dimethylformamide-\k<i>O</i>)[1,4,7-tris(2-cyanoethyl)-1,4,7-triazacyclononane-\k^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^]cobalt(II)
_journal_coeditor_code           WW2123
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1041
_journal_page_last               m1042
_journal_paper_doi               10.1107/S160053680802179X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Cl2 (C15 H24 N6) (C3 H7 N O)]'
_chemical_formula_moiety         'C18 H31 Cl2 Co N7 O'
_chemical_formula_sum            'C18 H31 Cl2 Co N7 O'
_chemical_formula_weight         491.33
_chemical_name_systematic
;
Dichlorido(dimethylformamide-\k<i>O</i>)[1,4,7-tris(2-cyanoethyl)-1,4,7-
triazacyclononane-\k^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^]cobalt(II)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.936(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.787(2)
_cell_length_b                   19.710(5)
_cell_length_c                   12.370(3)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      3.24
_cell_volume                     2363.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12542
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0683P)^2^+1.5989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                3320
_reflns_number_total             4630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2123.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2363.5(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219194
_cod_database_fobs_code          2219194