Tetrapotassium heptacyanidomolybdate(III) dihydrate
Nakabayashi, Koji; Tomono, Keisuke; Tsunobuchi, Yoshihide; Kosaka, Wataru; Ohkoshi, Shin-ichi; Acta Crystallographica Section E 65 (2009) i79–i80; doi:10.1107/S1600536809039336

data_2223999
_publ_section_title
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 Tetrapotassium heptacyanidomolybdate(III) dihydrate
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_journal_coeditor_code           SI2189
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i79
_journal_page_last               i80
_journal_paper_doi               10.1107/S1600536809039336
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K4 [Mo (C N)7], 2H2 O'
_chemical_formula_moiety         '4(K +), C7 Mo1 N7 4-, 2(H2 O)'
_chemical_formula_sum            'C7 H4 K4 Mo N7 O2'
_chemical_formula_weight         468.29
_chemical_name_systematic
;
Tetrapotassium heptacyanidomolybdate(III) dihydrate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.6480(13)
_cell_angle_beta                 82.2150(19)
_cell_angle_gamma                71.2570(17)
_cell_formula_units_Z            2
_cell_length_a                   8.8813(5)
_cell_length_b                   9.2896(4)
_cell_length_c                   9.7221(4)
_cell_measurement_reflns_used    6568
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     752.48(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2007)'
_computing_publication_material
;
ORTEP-3 (Farrugia, 1997) and PyMOLWin (DeLano, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7367
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.853
_refine_diff_density_min         -1.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3421
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0908P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                2893
_reflns_number_total             3421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2189.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2223999
_cod_database_fobs_code          2223999