Hydrothermal Synthesis, Crystal Structures, Spectroscopic, and Magnetic Properties of Two New Organically Templated Monodimensional Phosphite Compounds: (C2H10N2)[M(HPO3)F3], M = V(III) and Cr(III)}
Fernández, Sergio; Mesa, José L.; Pizarro, José L.; Lezama, Luis; Arriortua, María I.; Rojo, Teófilo; Chemistry of Materials 15 (2003) 1204–1209; doi:10.1021/cm021361b

data_4000234
_publ_section_title
;
 Hydrothermal Synthesis, Crystal Structures, Spectroscopic, and
 Magnetic Properties of Two New Organically Templated Monodimensional
 Phosphite Compounds: (C2H10N2)[M(HPO3)F3], M = V(III) and Cr(III)}
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1204
_journal_page_last               1209
_journal_paper_doi               10.1021/cm021361b
_journal_volume                  15
_journal_year                    2003
_chemical_formula_moiety         'C2 H11 F3 N2 O3 P1 V1'
_chemical_formula_sum            'C2 H11 F3 N2 O3 P V'
_chemical_formula_weight         250.04
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.809(2)
_cell_length_b                   9.5180(14)
_cell_length_c                   6.4403(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      9
_cell_measurement_wavelength     0.71073
_cell_volume                     785.2(2)
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.069178
_diffrn_orient_matrix_UB_12      -0.048703
_diffrn_orient_matrix_UB_13      0.002288
_diffrn_orient_matrix_UB_21      0.036006
_diffrn_orient_matrix_UB_22      -0.091855
_diffrn_orient_matrix_UB_23      0.022427
_diffrn_orient_matrix_UB_31      -0.004304
_diffrn_orient_matrix_UB_32      0.014177
_diffrn_orient_matrix_UB_33      0.153658
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2362
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1169
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.21(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                531
_reflns_number_total             1169
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000234
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1