<i>cis</i>-Diamminechloro(2,5-dimethylbenzoxazole-<i>N</i>^1^)platinum(II) Nitrate
Restrepo, Gerson F.; Barnes, Charles L.; Cádiz, Mayra E.; Olivero, Eneida; Huang, Songping D.; Acta Crystallographica Section C 54 (1998) 15–16; doi:10.1107/S0108270197011116

data_2006972
_publ_section_title
;
 <i>cis</i>-Diamminechloro(2,5-dimethylbenzoxazole-<i>N</i>^1^)platinum(II)
 Nitrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              15
_journal_page_last               16
_journal_paper_doi               10.1107/S0108270197011116
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pt Cl (N H3)2 (C9 H9 N1 O1)] N1 O3'
_chemical_formula_moiety         'C9 H15 Cl N4 O4 Pt'
_chemical_formula_sum            'C9 H15 Cl N4 O4 Pt'
_chemical_formula_weight         473.78
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6750(10)
_cell_length_b                   25.400(7)
_cell_length_c                   7.270(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1417.3(6)
_computing_cell_refinement       'CAD-4/PC Software'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1991)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2811
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.064
_exptl_absorpt_correction_T_max  0.081
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       '11.342 \\times 10^-5^'
_refine_ls_extinction_method
'Zachariasen (1967) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.282
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .029
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/\s^2^(Fo) = 1/[\s^2^~c~(Fo) + p^2^/4Fo^2^], where p = 0.010'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          1803
_reflns_number_total             2406
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 34 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

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^(Fo) = 1/[\s^2^~c~(Fo) + p^2^/4Fo^2^], where p = 0.010'
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^(Fo) =
1/[\s^2^~c~(Fo) + p^2^/4Fo^2^], where p = 0.010'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1417.3(5)
_cod_database_code               2006972