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_2005014
_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 N2) [Cr O3 Cl]2'
_chemical_formula_sum            'C10 H10 Cl2 Cr2 N2 O6'
_chemical_formula_weight         429.1
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.871(2)
_cell_length_b                   11.586(3)
_cell_length_c                   5.707(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      4
_cell_volume                     775.8(4)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1750
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.77
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.460
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1543
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.0460
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.01201F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1575
_reflns_number_total             1605
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1153.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.01201F^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)+0.01201F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        775.8(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005014