Poly(methyl methacrylate) composites of copper-4,4′-trimethylenedipyridine
Liu, Shisi; Ananthoji, Ramakanth; Han, Sungyub; Knudsen, Bernard; Li, Xiao; Wojtas, Lukasz; Massing, Justin; Gauthier, Carmen Valdez; Harmon, Julie P.; New Journal of Chemistry 36 (2012) 1449–; doi:10.1039/c2nj20745a

data_7052900
_publ_section_title
;
 Poly(methyl methacrylate) composites of
 copper-4,4&#x2032;-trimethylenedipyridine
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1449
_journal_paper_doi               10.1039/c2nj20745a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety
'(CuC26H28N5O3 1+), (NO3 1-), C6H4Cl2, 1.75(CH3OH)'
_chemical_formula_sum            'C33.75 H39 Cl2 Cu N6 O7.75'
_chemical_formula_weight         787.15
_chemical_name_common
;
Catena-(bis(mu2-4,4-trimethylenedipyridine)) copper(ii)
dinitrate 1,2-dichlorobenzene methanol solvate
;
_chemical_name_systematic
;
Catena-(bis(mu2-4,4-trimethylenedipyridine)) copper(ii)
dinitrate 1,2-dichlorobenzene methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.839(13)
_cell_angle_beta                 92.253(14)
_cell_angle_gamma                102.395(11)
_cell_formula_units_Z            2
_cell_length_a                   10.369(7)
_cell_length_b                   12.645(9)
_cell_length_c                   14.307(9)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      2.35
_cell_volume                     1779(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.1619
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9227
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.8527
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             817
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                3545
_reflns_number_total             6463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20745a.txt
_cod_data_source_block           ctmof
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052900