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_4319575
_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_formula_moiety         'C20 H20 Cd Cr2 N4 O7 '
_chemical_formula_sum            'C20 H20 Cd Cr2 N4 O7'
_chemical_formula_weight         644.80
_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'
_cell_angle_alpha                90
_cell_angle_beta                 110.023(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8034(9)
_cell_length_b                   11.1847(7)
_cell_length_c                   15.788(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2456.0(3)
_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      153.2
_diffrn_measurement_device       'Rigaku CCD'
_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  0.03036
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11338
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.18
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.90
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.856
_refine_ls_goodness_of_fit_ref   1.860
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0003
_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         0.0290
_refine_ls_wR_factor_ref         0.0290
_reflns_number_gt                2142
_reflns_number_total             3104
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic000953y_3.cif
_cod_data_source_block           '_s69i-Cd(py)4Cr2O7'
_cod_depositor_comments
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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        2456.0(2)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C20 H20 Cd Cr2 N4 O7 '
_cod_database_code               4319575