Copper(ii) chlorofluorophosphate: a new layered square-net for intercalating amines
Williams, Edward R.; Marshall, Kayleigh; Weller, Mark T.; CrystEngComm 17 (2015) 160–; doi:10.1039/C4CE01126K

data_7235421
_publ_section_title
;
 Copper(ii) chlorofluorophosphate: a new layered square-net for
 intercalating amines
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              160
_journal_paper_doi               10.1039/C4CE01126K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C6 H16 Cl0.25 Cu4 F4 N2 O16.88 P5'
_chemical_formula_weight         880.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7220(6)
_cell_length_b                   13.7879(6)
_cell_length_c                   24.8892(9)
_cell_measurement_temperature    120(2)
_cell_volume                     4709.0(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39448
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.832
_diffrn_reflns_theta_min         2.955
_exptl_absorpt_coefficient_mu    4.045
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_F_000             3458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+305.6642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1913
_reflns_number_total             2954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01126k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7235421