Mechanochemical synthesis in copper(II) halide/pyridine systems: single crystal X-ray diffraction and IR spectroscopic studies.
Bowmaker, Graham A.; Di Nicola, Corrado; Pettinari, Claudio; Skelton, Brian W.; Somers, Neil; White, Allan H.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5102–5115; doi:10.1039/c1dt10224a

data_7015901
_publ_section_title
;
 Mechanochemical synthesis in copper(II) halide/pyridine systems:
 single crystal X-ray diffraction and IR spectroscopic studies.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5102
_journal_page_last               5115
_journal_paper_doi               10.1039/c1dt10224a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C20 H20 Cu I N4, 2(C5 H5 N), I'
_chemical_formula_sum            'C30 H30 Cu I2 N6'
_chemical_formula_weight         791.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-05-14T10:05:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2447(3)
_cell_length_b                   12.1409(2)
_cell_length_c                   16.4111(3)
_cell_measurement_reflns_used    12553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.4416
_cell_measurement_theta_min      3.6389
_cell_volume                     3037.44(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0422180514
_diffrn_orient_matrix_UB_12      -0.0080951451
_diffrn_orient_matrix_UB_13      -0.0172131736
_diffrn_orient_matrix_UB_21      -0.0151819948
_diffrn_orient_matrix_UB_22      -0.0484070088
_diffrn_orient_matrix_UB_23      -0.0196736145
_diffrn_orient_matrix_UB_31      -0.0124233771
_diffrn_orient_matrix_UB_32      0.03180292
_diffrn_orient_matrix_UB_33      -0.0343766282
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28581
_diffrn_reflns_theta_full        37
_diffrn_reflns_theta_max         37.56
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.188
_refine_diff_density_min         -4.541
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+72.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                3469
_reflns_number_total             4151
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             7015893
_cod_data_source_file            c1dt10224a.txt
_cod_data_source_block           gb1026
_cod_database_code               7015901