Ligand-Controlled Mixed-Valence Copper Rectangular Grid-Type Coordination Polymers Based on Pyridylterpyridine
Lei Hou; Dan Li; Wen-Juan Shi; Ye-Gao Yin; Seik Weng Ng; Inorganic Chemistry 44 (2005) 7825–7832; doi:10.1021/ic050558d

data_4309821
_publ_section_title
;
Ligand-Controlled Mixed-Valence Copper Rectangular Grid-Type Coordination
Polymers Based on Pyridylterpyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7825
_journal_page_last               7832
_journal_paper_doi               10.1021/ic050558d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H14 Br3 Cu2 N4'
_chemical_formula_weight         677.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                73.87(3)
_cell_angle_beta                 76.38(3)
_cell_angle_gamma                84.53(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8681(18)
_cell_length_b                   9.2275(18)
_cell_length_c                   13.892(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1060.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7502
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_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    7.669
_exptl_absorpt_correction_T_max  0.4859
_exptl_absorpt_correction_T_min  0.3390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
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_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^)+(0.1007P)^2^+4.2309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                3433
_reflns_number_total             4398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050558dsi20050702_025522.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309821