#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314347.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314347
loop_
_publ_author_name
'Elvira M. Bauer'
'Carlo Bellitto'
'Marcello Colapietro'
'Gustavo Portalone'
'Guido Righini'
_publ_contact_author_address
; 
Chemistry Department
University of Rome I "La Sapienza"
P.le A. Moro, 5
I-00185 Rome
Italy
;
_publ_contact_author_email       g.portalone@caspur.it
_publ_contact_author_fax         '39(06)4991 3819'
_publ_contact_author_name        'Prof. Gustavo Portalone'
_publ_contact_author_phone       '39(06)4991 3106'
_publ_section_title
;
 Cr[(H3N-(CH2)2-PO3)(Cl)(H2O)]: X-Ray Single-Crystal Structure and
 Magnetism of a Polar Organic-Inorganic Hybrid Chromium(II)
 Organophosphonate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6345
_journal_page_last               6351
_journal_paper_doi               10.1021/ic0343197
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
;
_chemical_formula_moiety         'C2 H9 Cl Cr N O4 P'
_chemical_formula_sum            'C2 H9 Cl Cr N O4 P'
_chemical_formula_weight         229.52
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.249(1)
_cell_length_b                   14.133(3)
_cell_length_c                   5.275(1)
_cell_measurement_radiation      MoK\a
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      5.00
_cell_measurement_wavelength     0.71069
_cell_volume                     377.00(13)
_computing_cell_refinement       'XCS (Colapietro et al., 1992)'
_computing_data_collection       'XCS (Colapietro et al., 1992)'
_computing_data_reduction        'XCS (Colapietro et al., 1992)'
_computing_molecular_graphics    'CAOS  (Camalli & Spagna, 1994)'
_computing_publication_material  'CAOS  (Camalli & Spagna, 1994)'
_computing_structure_refinement  'CAOS  (Camalli & Spagna, 1994)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device       'Huber CS four circle diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_detector       'NaI scintillator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.100
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7106
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   (Ugozzoli)
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.840
_refine_ls_goodness_of_fit_gt    0.840
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1523
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1/(0.1124+0.002*F+0.0006*F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.035
_refine_ls_wR_factor_gt          0.035
_refine_ls_wR_factor_ref         0.035
_reflns_d_resolution_high        0.620
_reflns_d_resolution_low         7.067
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_gt                1523
_reflns_number_total             1524
_reflns_threshold_expression     'F > 3.0 σ (F)'
_cod_data_source_file            ic0343197si20030703_101328.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

'_atom_site_thermal_displace_type'
value 'uani' changed to 'Uani' according to the built-in table from
CIF Core dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29 (10 times).

'_atom_site_thermal_displace_type' value
'uiso' changed to 'Uiso' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314347
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cr1 0.0115(1) -0.0008(1) 0.0019(1) 0.0246(2) 0.0004(1) 0.0125(1)
P1 0.0129(2) -0.0011(2) 0.0025(2) 0.0212(3) 0.0015(2) 0.0137(2)
Cl1 0.0331(4) -0.0046(3) 0.0075(3) 0.0322(4) 0.0036(3) 0.0347(4)
O1 0.0202(7) -0.0059(9) -0.0038(5) 0.036(1) -0.0019(8) 0.0152(6)
O2 0.0133(6) 0.0021(6) 0.0013(5) 0.034(1) 0.0019(6) 0.0162(6)
O3 0.0161(7) -0.0042(7) 0.0046(6) 0.036(1) 0.0016(7) 0.0166(7)
N1 0.038(1) -0.004(1) 0.015(1) 0.022(1) 0.003(1) 0.040(1)
C1 0.030(1) 0.0008(9) 0.016(1) 0.023(1) 0.003(1) 0.031(1)
C2 0.034(1) -0.002(1) 0.016(1) 0.020(1) 0.002(1) 0.034(1)
O4 0.0186(8) -0.0009(8) 0.0070(7) 0.043(1) 0.0009(8) 0.0216(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Cr1 0.5351(1) 0.4046(1) 0.4301(1) 1.000 0.0165(1) Uani
P1 0.1263(1) 0.3521(1) 0.8224(1) 1.000 0.0161(1) Uani
Cl1 -0.4526(2) 0.0904(1) 1.4740(2) 1.000 0.0337(2) Uani
O1 0.2812(4) 0.4001(2) 1.0731(3) 1.000 0.0253(5) Uani
O2 -0.1600(4) 0.3884(2) 0.7562(4) 1.000 0.022(1) Uani
O3 0.2457(4) 0.3646(2) 0.5914(4) 1.000 0.023(1) Uani
N1 -0.0663(7) 0.0992(2) 1.1026(7) 1.000 0.033(1) Uani
C1 0.1133(7) 0.2265(2) 0.8789(6) 1.000 0.026(1) Uani
C2 -0.0498(7) 0.2033(2) 1.0689(7) 1.000 0.028(1) Uani
O4 0.8077(4) 0.4447(2) 0.2383(4) 1.000 0.028(1) Uani
H1 0.0363 0.1954 0.7144 1.000 0.027 Uiso
H2 0.2902 0.2037 0.9513 1.000 0.027 Uiso
H3 -0.2249 0.2283 1.0012 1.000 0.028 Uiso
H4 0.0313 0.2315 1.2367 1.000 0.028 Uiso
H5 -0.1698 0.0852 1.2235 1.000 0.046 Uiso
H6 0.1086 0.0731 1.1713 1.000 0.046 Uiso
H7 -0.1477 0.0698 0.9359 1.000 0.046 Uiso
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'H   ' 18 'Hydrogen    ' 0.0000 0.0000 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'C   ' 4 'Carbon      ' 0.0020 0.0020 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'N   ' 2 'Nitrogen    ' 0.0040 0.0030 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'O   ' 8 'Oxygen      ' 0.0080 0.0060 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'P   ' 2 'Phosphorus  ' 0.0900 0.0950 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'Cl  ' 2 'Chlorine    ' 0.1320 0.1590 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'Cr  ' 2 'Chromium    ' 0.2840 0.6240 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O3 114.0(1) . . . yes
C1 P1 O3 106.7(1) . . . yes
C1 P1 O1 109.4(1) . . . yes
O2 P1 O3 111.5(1) . . . yes
O2 P1 O1 108.2(1) . . . yes
O2 P1 C1 106.7(1) . . . yes
Cr1 O3 P1 153.0(2) . . . yes
H2 C1 P1 108.7 . . . no
C2 C1 P1 112.0(2) . . . yes
C2 C1 H2 108.7 . . . no
H1 C1 P1 109.0 . . . no
H1 C1 H2 109.5 . . . no
H1 C1 C2 108.8 . . . no
H4 C2 C1 109.2 . . . no
N1 C2 C1 110.7(2) . . . yes
N1 C2 H4 109.1 . . . no
H3 C2 C1 109.1 . . . no
H3 C2 H4 109.5 . . . no
H3 C2 N1 109.1 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 2.012(2) . . yes
P1 O1 1.515(2) . . yes
P1 O2 1.537(2) . . yes
P1 O3 1.522(2) . . yes
P1 C1 1.805(3) . . yes
N1 C2 1.487(4) . . yes
C1 C2 1.518(4) . . yes
C1 H1 0.960 . . no
C1 H2 0.960 . . no
C2 H3 0.960 . . no
C2 H4 0.960 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? . . . . ?
