Bis(pyridinium) Pentachloro(pyridine-<i>N</i>)molybdate(III)
Modec, Barbara; Papoular, Robert; Brenčič, Jurij V.; Acta Crystallographica Section C 54 (1998) 736–738; doi:10.1107/S0108270198000237

data_2007364
_publ_section_title
;
 Bis(pyridinium) Pentachloro(pyridine-<i>N</i>)molybdate(III)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              736
_journal_page_last               738
_journal_paper_doi               10.1107/S0108270198000237
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C5 H6 N)2 [Mo Cl5 (C5 H5 N)]'
_chemical_formula_moiety         '(C5 H6 N 1+)2 , C5 H5 Cl5 Mo N 2-'
_chemical_formula_sum            'C15 H17 Cl5 Mo N3'
_chemical_formula_weight         512.51
_chemical_name_systematic
;
pyridinium pentachloropyridinemolybdate(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.317(13)
_cell_length_b                   14.590(7)
_cell_length_c                   7.431(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      6.41
_cell_volume                     1985.9(19)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction
'xtal3.4 DIFDAT ABSORB SORTRF ADDREF (Hall et al., 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  xtal3.4_BONDLA_CIFIO
_computing_structure_refinement  xtal3.4_CRYLSQ
_computing_structure_solution    xtal3.4_FOURR
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_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  .036
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3459
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        4.20
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(xtal3.4 ABSORB; Hall et al.,1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.274
_refine_ls_goodness_of_fit_obs   1.459
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         0.0002
_refine_ls_shift/esd_mean        0.00002011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          844
_reflns_number_total             1622
_reflns_observed_criterion       I>3sigma(I)
_cod_data_source_file            na1339.cif
_cod_data_source_block           barb7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1985.8(18)
_cod_database_code               2007364
_cod_database_fobs_code          2007364