Two Closely Related Lanthanum Phosphonate Frameworks Formed by Anion-Directed Linking of Inorganic Chains
John A. Groves; Paul A. Wright; Philip Lightfoot; Inorganic Chemistry 44 (2005) 1736–1739; doi:10.1021/ic048456v

data_4300838
_publ_contact_author             'Philip Lightfoot'
_publ_contact_author_address
;

Dr P. Lightfoot

School of Chemistry

University of St Andrews

St Andrews

Fife KY16 9ST

UK

;
_publ_contact_author_email       pl@st-and.ac.uk
_publ_section_title
;

Two Closely Related Lanthanum Phosphonate Frameworks Formed by

Anion-Directed Linking of Inorganic Chains

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1736
_journal_page_last               1739
_journal_paper_doi               10.1021/ic048456v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C9 H21 Cl0.5 La N3 O9 P3'
_chemical_formula_weight         564.83
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.0394(12)
_cell_length_b                   26.524(5)
_cell_length_c                   23.431(5)
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      1.52
_cell_volume                     3745.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13823
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            col
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.480
_refine_diff_density_min         -2.233
_refine_diff_density_rms         0.344
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+349.2794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                4779
_reflns_number_total             5185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048456vsi20041104_054522_1.cif
_cod_data_source_block           (II)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3745.4(13)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C9 H21 Cl0.50 La N3 O9 P3'
_cod_database_code               4300838