<i>catena</i>-Poly[[[dichlorocopper(II)]-μ-1,3,5-tris(2-pyridyloxymethyl)benzene] methanol solvate]
David J. Bray; Li-Ling Liao; Leonard F. Lindoy; John C. McMurtrie; Gang Wei; Acta Crystallographica Section E 60 (2004) m918–m920; doi:10.1107/S1600536804013315

data_2203953
_publ_section_title
;<i>catena</i>-Poly[[[dichlorocopper(II)]-\m-1,3,5-tris(2-pyridyloxymethyl)benzene]
 methanol solvate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m918
_journal_page_last               m920
_journal_paper_doi               10.1107/S1600536804013315
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Cl2 (C24 H21 N3 O3)], C H4 O'
_chemical_formula_moiety         'C24 H21 Cl2 Cu N3 O3, C H4 O'
_chemical_formula_sum            'C25 H25 Cl2 Cu N3 O4'
_chemical_formula_weight         565.92
_chemical_name_systematic
;
catena-Poly[[[dichlorocopper(II)]-\m-1,3,5-tris(2-pyridyloxymethyl)benzene]
methanol solvate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7397(8)
_cell_length_b                   15.6191(10)
_cell_length_c                   25.0173(15)
_cell_measurement_reflns_used    16661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     4978.0(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and WinGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer (Version 1.0; Allen at al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46409
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.14
_diffrn_standards_number         361
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+2.1134P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                5070
_reflns_number_total             6076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6171.cif
_cod_data_source_block           I
_cod_database_code               2203953
_cod_database_fobs_code          2203953