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_7235419
_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            'Cl Cu4 F4 H4 N O12 P4'
_chemical_formula_weight         699.57
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2014-04-04T14:38:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8043(10)
_cell_length_b                   9.8043(10)
_cell_length_c                   7.4487(11)
_cell_measurement_temperature    120(2)
_cell_volume                     716.00(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1857
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1478
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.778
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    6.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.245
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         512
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                268
_reflns_number_total             512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01126k2.cif
_cod_data_source_block           2010erw52detwin2
_cod_original_cell_volume        716.00(18)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Cl1.00 Cu4.00 F4.00 H4.00 N1.00 O12 P4.00'
_cod_database_code               7235419