Five New Chlorochromates of Organic Bases
Lorenzo Luis, P. A.; Martin-Zarza, P.; Gili, P.; Ruiz-Pérez, C.; Hernández-Molina, M.; Solans, X.; Acta Crystallographica Section C 52 (1996) 1441–1448; doi:10.1107/S0108270196000637

data_2005015
_publ_section_title
;
 Five New Chlorochromates of Organic Bases
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1441
_journal_page_last               1448
_journal_paper_doi               10.1107/S0108270196000637
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C10 H10 N) [Cr O3 Cl]'
_chemical_formula_sum            'C10 H10 Cl Cr N O3'
_chemical_formula_weight         279.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 112.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.685(2)
_cell_length_b                   11.679(2)
_cell_length_c                   11.022(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     1153.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3012
_diffrn_reflns_theta_max         29.97
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.21
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2757
_refine_ls_R_factor_obs          0.0708
_refine_ls_shift/esd_max         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.1421P)^2^+0.6429P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1986
_reflns_number_observed          1961
_reflns_number_total             2769
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1153.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~^2^)+(0.1421P)^2^+0.6429P] where P =
(F~o~^2^+2F~c~^2^)/3' 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~o~^2^)+(0.1421P)^2^+0.6429P] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005015