A mechanochemical route toward the rational, systematic, and cost-effective green synthesis of strongly luminescent copper iodide based hybrid phosphors
Liu, Wei; Zhu, Kun; Teat, Simon J.; Deibert, Benjamin J.; Yuan, Wenbing; Li, Jing; Journal of Materials Chemistry C 5 (2017) 5962–; doi:10.1039/C7TC00889A

data_7236762
_publ_section_title
;
 A mechanochemical route toward the rational, systematic, and
 cost-effective green synthesis of strongly luminescent copper iodide
 based hybrid phosphors
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5962
_journal_paper_doi               10.1039/C7TC00889A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C46 H38 Br2 Cu2 I2 N2 P2'
_chemical_formula_weight         1221.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-16 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                80.231(2)
_cell_angle_beta                 71.464(2)
_cell_angle_gamma                69.554(2)
_cell_formula_units_Z            1
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_cell_length_c                   11.6191(5)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.243
_cell_measurement_theta_min      2.791
_cell_volume                     1102.95(7)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20978
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         40.314
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    5.332
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.839
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_refine_diff_density_max         0.635
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_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         10493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0375
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.1812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8773
_reflns_number_total             10493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00889a2.cif
_cod_data_source_block           wl11-17e_a
_cod_database_code               7236762
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              65375