K2Ca4[(UO2)(Si2O7)2]: A Uranyl Silicate with a One-Dimensional Chain Structure.
Liu, Chia-Lin; Liu, Hsin-Kuan; Chang, Wen-Jung; Lii, Kwang-Hwa; Inorganic chemistry 54 (2015) 8165–8167; doi:10.1021/acs.inorgchem.5b01390

data_4344074
_publ_section_title
;
 K2Ca4[(UO2)(Si2O7)2]: A Uranyl Silicate with a One-Dimensional Chain
 Structure.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8165
_journal_page_last               8167
_journal_paper_doi               10.1021/acs.inorgchem.5b01390
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ca4 K2 O16 Si4 U'
_chemical_formula_weight         844.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.324(2)
_cell_angle_beta                 93.624(2)
_cell_angle_gamma                112.310(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6354(2)
_cell_length_b                   6.6791(2)
_cell_length_c                   9.6987(3)
_cell_measurement_temperature    296(2)
_cell_volume                     390.17(2)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6552
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    12.640
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    3.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       foliated
_exptl_crystal_F_000             394
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0133
_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^)+(0.0143P)^2^+0.1434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                1912
_reflns_number_total             1916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01390_si_002.cif
_cod_data_source_block           kcausio
_cod_depositor_comments          'Adding full bibliography for 4344074.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4344074