Copper(ii) fluorophosphates.
Williams, Edward R.; Morris, Samuel A.; Weller, Mark T.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10845–10853; doi:10.1039/c2dt31131c

data_7020046
_publ_section_title
;
 Copper(ii) fluorophosphates.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10845
_journal_page_last               10853
_journal_paper_doi               10.1039/c2dt31131c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H12 Cu2 F5 N2 O8 P3'
_chemical_formula_weight         531.15
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-21 # Formatted by publCIF
;
_cell_angle_alpha                71.90(2)
_cell_angle_beta                 78.96(3)
_cell_angle_gamma                77.06(2)
_cell_formula_units_Z            2
_cell_length_a                   6.352(3)
_cell_length_b                   10.146(5)
_cell_length_c                   11.602(5)
_cell_measurement_reflns_used    1526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.1
_cell_volume                     686.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1898
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7547
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.287
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.366
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5608
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+14.6882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2581
_reflns_number_gt                3381
_reflns_number_total             5608
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31131c.txt
_cod_data_source_block           2012erw039_p1
_cod_original_cell_volume        686.7(6)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7020046