Cr[(H3N-(CH2)2-PO3)(Cl)(H2O)]: X-Ray Single-Crystal Structure and Magnetism of a Polar Organic-Inorganic Hybrid Chromium(II) Organophosphonate
Elvira M. Bauer; Carlo Bellitto; Marcello Colapietro; Gustavo Portalone; Guido Righini; Inorganic Chemistry 42 (2003) 6345–6351; doi:10.1021/ic0343197

data_4314347
_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       '\w 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*F^2^)'
_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 \s (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