Aqua[2,6-diacetylpyridinedi(benzoic acid hydrazone)]nitratocobalt(II) Nitrate at 173K
Abboud, K. A.; Palenik, R. C.; Palenik, G. J.; Acta Crystallographica Section C 52 (1996) 2994–2996; doi:10.1107/S0108270196011407

data_2005723
_publ_section_title
;
 Aqua[2,6-diacetylpyridinedi(benzoic acid hydrazone)]nitratocobalt(II)
 Nitrate at 173K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2994
_journal_page_last               2996
_journal_paper_doi               10.1107/S0108270196011407
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (N O3)(C23 H21 N5 O2)(H2 O)] N O3'
_chemical_formula_sum            'C23 H23 Co N7 O9'
_chemical_formula_weight         600.41
_chemical_name_systematic
;
Aqua(2,6-diacetylpyridinedi(benzoic acid hydrazone)nitratocobalt(II)
nitrate
;
_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'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.
_cell_angle_beta                 98.025(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.3170(1)
_cell_length_b                   17.3766(1)
_cell_length_c                   19.7908(3)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2491.65(5)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART PLATFORM'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15896
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <1
_diffrn_standards_number         'see below'
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type
'empirical via \y scan (SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0431P)^2^ + 1.637P] where P = (Fo^2^ +
 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.095
_refine_ls_wR_factor_obs         0.0879
_reflns_number_observed          5075
_reflns_number_total             5732
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1270.cif
_cod_data_source_block           gc2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005723