The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate
Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert; Acta Crystallographica Section B 62 (2006) 556–566; doi:10.1107/S0108768106010238

data_2100550
_publ_contact_author_address
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email       palat@fzu.cz
_publ_contact_author_name        'Lukas Palatinus'
_publ_section_title
;
 The incommensurately and commensurately modulated crystal structures
 of chromium(II) diphosphate
;
_publ_section_title_footnote     ' ?'
_journal_coeditor_code           SN5033
_journal_date_accepted           2006-03-20
_journal_date_recd_electronic    2006-01-05
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              556
_journal_page_last               566
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106010238
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cr2 (P2 O7)'
_chemical_formula_structural     'Cr2 (P2 O7)'
_chemical_formula_sum            'Cr2 O7 P2'
_chemical_formula_weight         277.9
_chemical_name_common            'chromium(II) diphosphate'
_chemical_name_systematic        ' ?'
_space_group_ssg_name            C2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_audit_creation_method           'Jana2000 Version : 04/11/2005'
_cell_angle_alpha                90
_cell_angle_beta                 108.708
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0464
_cell_length_b                   8.4073
_cell_length_c                   4.6394
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    140
_cell_measurement_theta_max      26.4976
_cell_measurement_theta_min      2.8084
_cell_modulation_dimension       1
_cell_volume                     260.322
_computing_cell_refinement       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_reduction        'Crysalis CCD (Oxford diffraction, 2004)'
_computing_molecular_graphics    '(Diamond; Brandenburg et al., 2005)'
_computing_publication_material  '(Jana2000; Petricek et al., 2000)'
_computing_structure_refinement  '(Jana2000; Petricek et al., 2000)'
_computing_structure_solution    '(BayMEM; van Smaalen et al., 2003)'
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13281
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2004). The same program was used for indexing of the
crystal shape, its refinement, absorption correction and data scaling.
;
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_T_max  0.67729
_exptl_absorpt_correction_T_min  0.43451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta
Analytical numeric absorption correction using a multifaceted crystal
model.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.5446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular column'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.039(9)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1598
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                1466
_reflns_number_total             1598
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5033.cif
_cod_data_source_block           '_alpha1-Cr2P2O7_superspace'
_cod_original_cell_volume        260.3224
_cod_database_code               2100550