The Fascinating Noncentrosymmetric Copper(II) Phosphates Synthesized via CsCl Salt-Inclusion
Qun Huang; Shiou-Jyh Hwu; Inorganic Chemistry 42 (2003) 655–657; doi:10.1021/ic026060i

data_4313069
_publ_section_title
;
 The Fascinating Noncentrosymmetric Copper(II) Phosphates Synthesized via
 CsCl Salt-Inclusion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              655
_journal_page_last               657
_journal_paper_doi               10.1021/ic026060i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Cl6 Cs8 Cu7 O28 P8'
_chemical_formula_weight         2416.52
_chemical_name_systematic
;
  Cs2Cu7(P2O7)4*6CsCl
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9423(13)
_cell_length_b                   13.8100(16)
_cell_length_c                   30.703(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4215.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39306
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    11.041
_exptl_crystal_colour            GREENISH
_exptl_crystal_density_diffrn    3.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.295
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.000054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         10017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.385
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+119.1096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                9210
_reflns_number_total             10017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026060i-2_si_1.cif
_cod_data_source_block           CU-9
_cod_database_code               4313069