New girdle-like Mo~18~ polyanions linked into chains
Liu, Guang; Zhang, Shi-Wei; Acta Crystallographica Section C 58 (2002) m92–m94; doi:10.1107/S0108270101017206

data_2012529
_publ_section_title
;
 New girdle-like Mo~18~ polyanions linked into chains
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m92
_journal_page_last               m94
_journal_paper_doi               10.1107/S0108270101017206
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C8 H97 Mo18 N4 Na7 O100'
_chemical_formula_weight         3737.75
_chemical_name_systematic
;
 ?
;
_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
;
hydrogen atoms are generated by HFIX instructions
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.37(3)
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                99.17(3)
_cell_formula_units_Z            1
_cell_length_a                   11.913(2)
_cell_length_b                   15.027(3)
_cell_length_c                   15.466(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.24
_cell_measurement_theta_min      4.95
_cell_volume                     2412.6(12)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1994)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1994)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1997)
;
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  AFC6S
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0325
_diffrn_reflns_av_sigmaI/netI    .0406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8848
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .494
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Coppens et al. (1965)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .05
_refine_diff_density_max         2.355
_refine_diff_density_min         -2.029
_refine_ls_extinction_coef       .00063(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          .0743
_refine_ls_R_factor_gt           .0559
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+22.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1647
_refine_ls_wR_factor_ref         .1790
_reflns_number_gt                6755
_reflns_number_total             8499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1340.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi scan' changed to
'psi-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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2412.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012529
_cod_database_fobs_code          2012529