Diaquabis[<i>N</i>-(1-naphthyl)-<i>N</i>-nitrosohydroxylaminato-<i>O</i>,<i>O</i>']cobalt(II)
Kyoko Tamaki; Nobuo Okabe; Acta Crystallographica Section C 54 (1998) 195–197; doi:10.1107/S0108270197013620

data_2007039
_publ_section_title
Diaquabis[<i>N</i>-(1-naphthyl)-<i>N</i>-nitrosohydroxylaminato-<i>O</i>,<i>O</i>']cobalt(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              195
_journal_page_last               197
_journal_paper_doi               10.1107/S0108270197013620
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co(C~10~H~7~N~2~O~2~)~2~(H~2~O)~2~]'
_chemical_formula_moiety         'C20 H18 Co N4 O6'
_chemical_formula_sum            'C20 H18 Co N4 O6'
_chemical_formula_weight         469.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 105.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.647(3)
_cell_length_b                   5.598(5)
_cell_length_c                   11.327(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      15.6
_cell_volume                     1935.6(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;TEXSAN (Molecular Structure
Corporation, 1985)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1986); DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2505
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1763
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          1587
_reflns_number_total             2460
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ta1101.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1936(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007039