New Copper Coordination Polymers Derived fromp- ando-BIMB via Different Reaction Approaches: Toward the Effects of Isomeric Ligands (BIMB = Bis-(imidazol-1-ylmethyl)benzene)
Hu, Mei-Hong; Shen, Gui-Lan; Zhang, Jing-Xiang; Yin, Ye-Gao; Li, Dan; Crystal Growth & Design 9 (2009) 4533–; doi:10.1021/cg900547b

data_4511050
_publ_section_title
;
 New Copper Coordination Polymers Derived fromp- ando-BIMB via Different
 Reaction Approaches: Toward the Effects of Isomeric Ligands (BIMB =
 Bis-(imidazol-1-ylmethyl)benzene)
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4533
_journal_paper_doi               10.1021/cg900547b
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C28 H28 Cu N14'
_chemical_formula_weight         624.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                104.358(2)
_cell_angle_beta                 90.672(2)
_cell_angle_gamma                104.581(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3080(11)
_cell_length_b                   9.3858(13)
_cell_length_c                   9.4912(13)
_cell_measurement_temperature    273(2)
_cell_volume                     691.71(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '/w scan'
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6524
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          1.017
_refine_ls_shift/su_mean         0.163
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.1928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                5348
_reflns_number_total             5831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900547b_si_002.cif
_cod_data_source_block           complex4
_cod_database_code               4511050