Structural analogues of ferroverdin. Tris(methyl isonitrosoacetoacetato)cobalt(III)
Sharma, Raj P.; Gupta, Vijay; Bhasin, Kuldip K.; Quirós, Miguel; Salas, Juan M.; Acta Crystallographica Section C 50 (1994) 1875–1878; doi:10.1107/S0108270194007596

data_2010323
_publ_contact_author
;    Miguel Quir\'os
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_section_title
;
 Structural analogues of ferroverdin. Tris(methyl
 isonitrosoacetoacetato)cobalt(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1875
_journal_page_last               1878
_journal_paper_doi               10.1107/S0108270194007596
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H18 Co N3 O12 '
_chemical_formula_sum            'C15 H18 Co N3 O12'
_chemical_formula_weight         491.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           ' SHELXTL-Plus (Sheldrick, 1987)'
_audit_creation_method           'Program PASACIF'
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.550(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.6500(10)
_cell_length_b                   13.8950(10)
_cell_length_c                   13.8920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     2027.3(3)
_computing_cell_refinement       ' DIF4 (Stoe & Cie, 1992a)'
_computing_data_collection       ' DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        ' REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    ' SHELXTL-Plus XP (Sheldrick, 1987)'
_computing_publication_material  ' PASACIF (AUTHOR, 1994)'
_computing_structure_refinement  ' SHELXTL-Plus XLS (Sheldrick, 1987)'
_computing_structure_solution    ' SHELXTL-Plus XS (Sheldrick, 1987)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe-Siemens AED-2'
_diffrn_measurement_method       '\w/2\q (learnt profile method)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5085
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Ruby red'
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.49
_refine_ls_goodness_of_fit_obs   0.92
_refine_ls_hydrogen_treatment
; H atoms riding with C-H = 0.96\%A and a common U~iso~ =
0.98 (6)\%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3145
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00550F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          3145
_reflns_number_total             4641
_reflns_observed_criterion       'F > 4 sigma(F)'
_cod_data_source_file            mu1135.cif
_cod_data_source_block           Co(C5NO4H6)3
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00550F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00550F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2027.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H18 Co N3 O12 '
_cod_database_code               2010323