Organo-Directed Synthesis of Manganese Vanadates with Variable Stoichiometry and Dimensionality: 1-D [(Hen)~2~Mn(VO~3~)~4~], 2-D [H~2~en]~2~[Mn(VO~3~)~6~], and 3-D [H~2~en][MnF(VO~3~)~3~]
Law, Teresa S-C.; Williams, Ian D.; Chemistry of Materials 12 (2000) 2070–2072; doi:10.1021/cm000190c

data_4000010
_publ_section_title
;
 Organo-Directed Synthesis of Manganese Vanadates with Variable
 Stoichiometry and Dimensionality: 1-D [(Hen)~2~Mn(VO~3~)~4~],
 2-D [H~2~en]~2~[Mn(VO~3~)~6~], and 3-D [H~2~en][MnF(VO~3~)~3~]
;
_journal_coden_ASTM              CMATEX
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2070
_journal_page_last               2072
_journal_paper_doi               10.1021/cm000190c
_journal_volume                  12
_journal_year                    2000
_chemical_formula_moiety         'Mn O18 V6, 2(C2 H10 N2)'
_chemical_formula_sum            'C4 H20 Mn N4 O18 V6'
_chemical_formula_weight         772.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.83(1)
_cell_angle_beta                 63.44(1)
_cell_angle_gamma                83.60(2)
_cell_formula_units_Z            1
_cell_length_a                   8.074(1)
_cell_length_b                   8.522(1)
_cell_length_c                   8.794(1)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     528.96(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2141
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             379
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.1956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                1824
_reflns_number_total             1990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm000190c.cif
_cod_data_source_block           law31
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4000010