[pyH]2[Cu(py)4(MX6)2] (MX6= ZrF62-, NbOF52-, MoO2F42-; py = Pyridine): Rarely Observed Ordering of Metal Oxide Fluoride Anions
Kevin R. Heier; Alexander J. Norquist; Christopher G. Wilson; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 37 (1998) 76–80; doi:10.1021/ic970951m

data_4322596
_publ_contact_author
;
Poeppelmeier, Kenneth R.
Department of Chemistry
Northwestern University
Evanston IL 60208-3313
;
_publ_contact_author_email       'krp@nwu.edu '
_publ_contact_author_fax         '847 491-7716 '
_publ_contact_author_phone       '847 491-3505 '
_publ_section_title
;
 [pyH]2[Cu(py)4(MX6)2] (MX6= ZrF62-, NbOF52-, MoO2F42-; py = Pyridine):
 Rarely Observed Ordering of Metal Oxide Fluoride Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              76
_journal_page_last               80
_journal_paper_doi               10.1021/ic970951m
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'hydro(solvato)thermal synthesis'
_chemical_formula_moiety         'C30 H32 Cu F8 N6 Mo2 O4 '
_chemical_formula_sum            'C30 H32 Cu F8 Mo2 N6 O4'
_chemical_formula_weight         948.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Mon July 7 17:29:21 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 107.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.195(4)
_cell_length_b                   11.316(3)
_cell_length_c                   18.920(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      11.0
_cell_volume                     3915.5(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/theta scans'
_diffrn_orient_matrix_UB_11      -0.04210
_diffrn_orient_matrix_UB_12      -0.04936
_diffrn_orient_matrix_UB_13      -0.02927
_diffrn_orient_matrix_UB_21      0.03296
_diffrn_orient_matrix_UB_22      -0.07028
_diffrn_orient_matrix_UB_23      0.00684
_diffrn_orient_matrix_UB_31      -0.01150
_diffrn_orient_matrix_UB_32      -0.02079
_diffrn_orient_matrix_UB_33      0.04662
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  .0188
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3905
_diffrn_reflns_theta_max         24.96
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            Blue
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_exptl_crystal_density_meas      1.62(2)
_exptl_crystal_density_method    'floatation pycnometry'
_exptl_crystal_description       equidimens
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_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.29924
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.224
_refine_ls_hydrogen_treatment    'H(16) anisotropic, others idealized'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/esd_max         0.0130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0274
_reflns_number_observed          2976
_reflns_number_total             3777
_reflns_observed_criterion       3.00
_cod_data_source_file            ic970951m_2.cif
_cod_data_source_block           S37f
_cod_original_cell_volume        3915(1)
_cod_original_sg_symbol_Hall     -C2/Cb
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C30 H32 Cu F8 N6 Mo2 O4 '
_cod_database_code               4322596