Halide and substituent dependent structural variation in copper(i) halide complexes of 1,5,9-triphosphacyclododecanes.
Wickramatunga, Lenali V.; Pothupitiya, Thusith K.; Chevalier, Edith; Kariuki, Benson M.; Liyanage, Sudantha S.; Newman, Paul D.; Edwards, Peter G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16126–16131; doi:10.1039/c8dt03072c

data_7047884
_publ_section_title
;
 Halide and substituent dependent structural variation in copper(i) halide
 complexes of 1,5,9-triphosphacyclododecanes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16126
_journal_page_last               16131
_journal_paper_doi               10.1039/c8dt03072c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C18 H39 Cu I P3'
_chemical_formula_sum            'C18 H39 Cu I P3'
_chemical_formula_weight         538.84
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-10-24 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.77
_cell_volume                     2391.15(15)
_computing_cell_refinement       DENZO/SCALEPACK
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_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0539
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_number            9491
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         1.770
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_T_max  0.6449
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            colourless
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_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5467
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0637
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+8.2833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3228
_reflns_number_total             5467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03072c2.cif
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_cod_depositor_comments
'Adding full bibliography for 7047878--7047884.cif.'
_cod_database_code               7047884
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.596
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