A one-dimensional carboxylate-bridged helical copper(II) complex containing (quinolin-8-yloxy)acetate
Wang, Yu-Hong; Lū, Fang; Acta Crystallographica Section C 60 (2004) m557–m559; doi:10.1107/S0108270104022048

data_2014435
_publ_section_title
;
 A one-dimensional carboxylate-bridged helical copper(II) complex
 containing (quinolin-8-yloxy)acetate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m557
_journal_page_last               m559
_journal_paper_doi               10.1107/S0108270104022048
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Br (C11 H8 N O3)]'
_chemical_formula_moiety         'C11 H8 Br Cu N O3'
_chemical_formula_sum            'C11 H8 Br Cu N O3'
_chemical_formula_weight         345.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.922(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.733(5)
_cell_length_b                   6.725(3)
_cell_length_c                   17.066(9)
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1088.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;CrystalClear (Molecular Structure Corporation, 2000; Rigaku Corporation, 1999
 )
;
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2000--2003)'
_computing_molecular_graphics    'SHELXTL (Bruker,1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8275
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.668
_exptl_absorpt_correction_T_max  0.4835
_exptl_absorpt_correction_T_min  0.2101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0631
_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^)+(0.057P)^2^+11.343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                2326
_reflns_number_total             2490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1576.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014435
_cod_database_fobs_code          2014435