Dichloridobis(7-amino-2,4-dimethyl-1,8-naphthyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(II) methanol disolvate
Shouwen Jin; Ying Sun; Acta Crystallographica Section E 64 (2008) m136–m137; doi:10.1107/S160053680706494X

data_2217385
_publ_section_title
;Dichloridobis(7-amino-2,4-dimethyl-1,8-naphthyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 methanol disolvate
;
_journal_coeditor_code           ZL2083
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m136
_journal_page_last               m137
_journal_paper_doi               10.1107/S160053680706494X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Cl2 (C10 H11 N3)2], 2C H4 O'
_chemical_formula_moiety         'C20 H22 Cl2 Co N6, 2(C H4 O)'
_chemical_formula_sum            'C22 H30 Cl2 Co N6 O2'
_chemical_formula_weight         540.35
_chemical_name_systematic
;
Dichloridobis(7-amino-2,4-dimethyl-1,8-naphthyridine-\k^2^N,N')cobalt(II)
methanol 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
_cell_angle_alpha                79.523(4)
_cell_angle_beta                 78.548(4)
_cell_angle_gamma                65.697(4)
_cell_formula_units_Z            2
_cell_length_a                   9.694(3)
_cell_length_b                   10.651(3)
_cell_length_c                   14.154(4)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.645
_cell_measurement_theta_min      2.438
_cell_volume                     1297.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6885
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0565P)^2^+0.2762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                2999
_reflns_number_total             4521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2083.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1297.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217385
_cod_database_fobs_code          2217385