#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005018
loop_
_publ_author_name
'Lorenzo Luis, P. A.'
'Martin-Zarza, P.'
'Gili, P.'
'Ruiz-Pérez, C.'
'Hernández-Molina, M.'
'Solans, X.'
_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 H9 Cl N3) [Cr O3 Cl]'
_chemical_formula_sum            'C10 H9 Cl2 Cr N3 O3'
_chemical_formula_weight         342.10
_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                 92.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.396(2)
_cell_length_b                   10.915(5)
_cell_length_c                   19.192(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     1338.2(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4009
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.26
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1981
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.00242F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2472
_reflns_number_total             3874
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1153.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00242F^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)+0.00242F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr(1) 0.12061(2) 0.21256(2) 0.15440(7) .0516(5)
Cl(1) 0.25239(6) 0.39451(4) 0.15331(2) .0893(13)
O(1) -0.1233(4) 0.2258(3) 0.1696(3) .0824(30)
O(2) 0.1549(3) 0.1488(3) 0.0810(3) .0654(25)
O(3) 0.2440(3) 0.14045(3) 0.21514(4) .1100(47)
Cl(2) 0.8154(4) 0.5498(2) 0.1033(1) .0534(7)
C(1) 0.3385(4) 0.7274(3) 0.0051(3) .0533(28)
C(2) 0.5177(4) 0.6602(2) 0.0162(2) .0601(33)
C(3) 0.5876(2) 0.6352(2) 0.0851(2) .0616(36)
C(4) 0.4695(3) 0.6770(2) 0.1397(4) .0549(33)
N(5) 0.2901(2) 0.7415(3) 0.1286(3) .0502(22)
C(6) 0.2251(3) 0.7676(3) 0.0631(3) .0434(25)
N(7) 0.0438(3) 0.8339(2) 0.0522(3) .0509(24)
C(8) -0.0842(2) 0.8794(2) 0.1001(2) .0430(23)
N(9) -0.0414(2) 0.8567(2) 0.1683(2) .0488(23)
C(10) -0.1715(2) 0.8982(3) 0.2187(2) .0489(26)
C(11) -0.3440(2) 0.9627(3) 0.2003(3) .0528(29)
C(12) -0.3924(3) 0.9863(3) 0.1297(3) .0572(31)
C(13) -0.2612(3) 0.9450(2) 0.0797(2) .0524(28)
H1 0.28959(67) 0.74561(94) -0.03953(102) ?
H2 0.59133(74) 0.63563(94) -0.02074(108) ?
H4 0.51251(81) 0.65920(93) 0.18498(114) ?
H10 -0.13553(95) 0.88382(100) 0.26521(104) ?
H11 -0.43518(79) 0.98743(98) 0.23393(101) ?
H12 -0.50882(87) 1.03239(94) 0.11618(102) ?
H13 -0.29311(100) 0.96099(86) 0.03319(105) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Cr(1) O(2) 112.1(2) yes
O(1) Cr(1) O(3) 111.4(2) yes
O(2) Cr(1) O(3) 110.3(2) yes
Cl(1) Cr(1) O(1) 107.60(10) yes
Cl(1) Cr(1) O(2) 108.80(10) yes
Cl(1) Cr(1) O(3) 106.50(10) yes
C(2) C(1) C(6) 119.8(3) yes
C(1) C(2) C(3) 118.5(3) yes
Cl(2) C(3) C(2) 121.1(2) yes
C(2) C(3) C(4) 119.0(2) yes
Cl(2) C(3) C(4) 119.9(3) yes
C(3) C(4) N(5) 122.4(6) yes
C(4) N(5) C(6) 118.8(4) yes
C(1) C(6) N(5) 121.5(2) yes
N(5) C(6) N(7) 118.5(3) yes
C(1) C(6) N(7) 120.0(3) yes
C(6) N(7) C(8) 128.5(3) yes
N(7) C(8) C(13) 120.7(3) yes
N(7) C(8) N(9) 119.5(2) yes
N(9) C(8) C(13) 119.8(3) yes
C(8) N(9) C(10) 121.3(2) yes
N(9) C(10) C(11) 120.2(4) yes
C(10) C(11) C(12) 119.4(2) yes
C(11) C(12) C(13) 120.0(4) yes
C(8) C(13) C(12) 119.2(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr(1) Cl(1) 2.1580(10) yes
Cr(1) O(1) 1.608(3) yes
Cr(1) O(2) 1.596(6) yes
Cr(1) O(3) 1.583(6) yes
Cl(2) C(3) 1.750(3) yes
C(1) C(2) 1.369(3) yes
C(1) C(6) 1.427(5) yes
C(2) C(3) 1.400(5) yes
C(3) C(4) 1.400(8) yes
C(4) N(5) 1.354(3) yes
N(5) C(6) 1.335(7) yes
C(6) N(7) 1.374(3) yes
N(7) C(8) 1.356(6) yes
C(8) N(9) 1.345(6) yes
C(8) C(13) 1.381(3) yes
N(9) C(10) 1.383(5) yes
C(10) C(11) 1.341(3) yes
C(11) C(12) 1.398(7) yes
C(12) C(13) 1.382(5) yes
