<i>catena</i>-(Bis(μ~2~-1,3-bis(4-pyridyl)propane-<i>N,N</i>')-diaqua-cobalt(II)) dinitrate 1,3-bis(4-pyridyl)propane monohydrate
Nordell, Karen J.; Hammond, Jojo D.; Smith, Mark D.; Acta Crystallographica Section E 59 (2003) m852–m854; doi:10.1107/S1600536803019330

data_2202704
_publ_section_title
;<i>catena</i>-(Bis(\m~2~-1,3-bis(4-pyridyl)propane-<i>N,N</i>')-diaqua-cobalt(II))
 dinitrate 1,3-bis(4-pyridyl)propane monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m852
_journal_page_last               m854
_journal_paper_doi               10.1107/S1600536803019330
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Co (C26 H28 N4) (H2 O )2] C13 H14 N2,  2N O3 , H2 O'
_chemical_formula_moiety         'C26 H32 Co N4 O2, C13 H14 N2, 2(N O3), H2 O'
_chemical_formula_sum            'C39 H48 Co N8 O9'
_chemical_formula_weight         831.78
_chemical_name_systematic
;
catena-(bis(\m~2~-1,3-bis(4-pyridyl)propane-N,N')-diaqua-cobalt(II))
1,3-bis(4-pyridyl)propane monohydrate dinitrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.1040(10)
_cell_angle_beta                 85.5040(10)
_cell_angle_gamma                63.3010(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0177(6)
_cell_length_b                   10.8091(6)
_cell_length_c                   21.8916(12)
_cell_measurement_reflns_used    8261
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.355
_cell_measurement_theta_min      2.344
_cell_volume                     2054.6(2)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics    'ATOMS (Dowty, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16276
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                5361
_reflns_number_total             8371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6105.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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2202704
_cod_database_fobs_code          2202704