Crystal structure of rubidium chromium diphosphate, RbCrP2O7
Dan Zhao; Feifei Li; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 443–; doi:

data_8103268
_publ_section_title
;
 Crystal structure of rubidium chromium diphosphate, RbCrP2O7
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              443
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'Cr O7 P2 Rb'
_chemical_formula_weight         311.41
_chemical_name_systematic
;
Rubidium Chromium Diphosphates
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-07-31 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.013(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.475(5)
_cell_length_b                   9.888(6)
_cell_length_c                   8.226(5)
_cell_measurement_reflns_used    1312
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.2629
_cell_volume                     584.4(6)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution
;                                                                        
SHELXS-97 (Sheldrick, 2008) and PLATON (Spek, 2003)                      
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4351
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    10.765
_exptl_absorpt_correction_T_max  0.6151
_exptl_absorpt_correction_T_min  0.2220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (2004).'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.205
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+3.4028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                1150
_reflns_number_total             1342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710074.cff
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8103268