Polar Compounds Constructed with the [Cr2O7]2- Anion
Alexander J. Norquist; Kevin R. Heier; P. Shiv Halasyamani; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 40 (2001) 2015–2019; doi:10.1021/ic000953y

data_4319539
_publ_section_title
;
 Polar Compounds Constructed with the [Cr2O7]2- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2015
_journal_page_last               2019
_journal_paper_doi               10.1021/ic000953y
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'hydro(solvato)thermal synthesis'
_chemical_formula_moiety         'C20 H20 Cr2 Cu N4 O7'
_chemical_formula_sum            'C20 H20 Cr2 Cu N4 O7'
_chemical_formula_weight         595.94
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.927(2)
_cell_length_b                   16.311(2)
_cell_length_c                   8.8513(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2299.4(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02332
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21138
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      1.70(5)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.768
_refine_ls_goodness_of_fit_ref   2.770
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0340
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                6213
_reflns_number_total             7229
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic000953y_1.cif
_cod_data_source_block           '_IC000953Y-Cu(py)4Cr2O7'
_cod_original_cell_volume        2299.4(3)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C20 H20 Cr2 Cu N4 O7 '
_cod_database_code               4319539