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_2005016
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                104.89(1)
_cell_angle_beta                 100.34(3)
_cell_angle_gamma                92.11(3)
_cell_formula_units_Z            2
_cell_length_a                   6.748(5)
_cell_length_b                   7.957(5)
_cell_length_c                   11.611(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     590.5(6)
_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  0.045
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3467
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.341
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3265
_refine_ls_R_factor_obs          0.0601
_refine_ls_shift/esd_max         0.412
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;[\s^2^(F~o~^2^)+(0.0927P^2^)+(0.0771P)^-1^] where P =
[max(F~o~^2^,0)+2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         0.1578
_reflns_number_observed          2977
_reflns_number_total             3432
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1153.cif
_cod_data_source_block           3
_cod_original_cell_volume        590.0(10)
_cod_database_code               2005016