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_7015891
_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         'C40 H42 Cl Cu2 N8 O, 3(I3), H2 O'
_chemical_formula_sum            'C40 H44 Cl Cu2 I9 N8 O2'
_chemical_formula_weight         1973.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-08-30T21:39:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.1124(3)
_cell_length_b                   28.8852(4)
_cell_length_c                   29.5107(5)
_cell_measurement_reflns_used    49682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.1723
_cell_measurement_theta_min      3.4169
_cell_volume                     22258.8(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0032861551
_diffrn_orient_matrix_UB_12      -0.0190407947
_diffrn_orient_matrix_UB_13      0.0148764074
_diffrn_orient_matrix_UB_21      -0.0003403901
_diffrn_orient_matrix_UB_22      -0.0153340718
_diffrn_orient_matrix_UB_23      -0.0187615726
_diffrn_orient_matrix_UB_31      0.0269635765
_diffrn_orient_matrix_UB_32      0.0021312607
_diffrn_orient_matrix_UB_33      -0.0020784705
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            212945
_diffrn_reflns_theta_full        40
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    5.845
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.186
_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            black
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             14528
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.999
_refine_diff_density_min         -1.91
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         17306
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                11541
_reflns_number_total             17306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10224a.txt
_cod_data_source_block           cpcui
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7015891