Synthesis, Structure, and Magnetic Properties of Cs2-xRbxCu3P4O14(0.0 ≤x≤ 0.8): A New Series of Copper(II) Phosphates Containing Periodic Arrays of Staggered Square-Planar CuO4Trimers
Sanjaya Ranmohotti, K. G.; Mo, Xunhua; Smith, M. Kirklyn; Hwu, Shiou-Jyh; Inorganic Chemistry 45 (2006) 3665–3670; doi:10.1021/ic060069t

data_4332182
_publ_section_title
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 Synthesis, Structure, and Magnetic Properties of Cs2-xRbxCu3P4O14(0.0
 &#x2264;x&#x2264; 0.8):&#x00A0; A New Series of Copper(II) Phosphates
 Containing Periodic Arrays of Staggered Square-Planar CuO4Trimers
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3665
_journal_page_last               3670
_journal_paper_doi               10.1021/ic060069t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Cs2 Cu3 O14 P4'
_chemical_formula_weight         804.32
_chemical_name_systematic
; 
 ? 
;
_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_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                 103.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9196(16)
_cell_length_b                   10.795(2)
_cell_length_c                   7.7958(16)
_cell_measurement_temperature    300(2)
_cell_volume                     647.0(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5650
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    11.004
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_correction_T_min  0.4058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Jacobson, R.A. REQAB, subroutine of Crystal Clear;Rigaku/MSC:
 The Woodlands, TX, 1999.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+2.5067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                1141
_reflns_number_total             1213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060069tsup1.cif
_cod_data_source_block           cd0928a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        646.9(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332182