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_7047882
_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         'C15 H33 Cu I P3'
_chemical_formula_sum            'C15 H33 Cu I P3'
_chemical_formula_weight         496.76
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0792(6)
_cell_length_b                   10.7291(4)
_cell_length_c                   13.5869(4)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.387
_cell_volume                     2052.40(13)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            4466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.387
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.901
_exptl_transmission_factor_min   0.522
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_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.144
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+7.3608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3042
_reflns_number_total             4466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03072c2.cif
_cod_data_source_block           pge1014t
_cod_depositor_comments
'Adding full bibliography for 7047878--7047884.cif.'
_cod_database_code               7047882
_shelx_shelxl_version_number     2018/1
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_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              68177