<i>catena</i>-Poly[[aquaglycolatocopper(II)]-μ-chlorido]
Fun, Hoong-Kun; John, Jain; Jebas, Samuel Robinson; Balasubramanian, T; Acta Crystallographica Section E 64 (2008) m753–; doi:10.1107/S1600536808012166

data_2218535
_publ_section_title
;
 <i>catena</i>-Poly[[aquaglycolatocopper(II)]-\m-chlorido]
;
_journal_coeditor_code           SJ2487
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m753
_journal_paper_doi               10.1107/S1600536808012166
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C2 H3 O3) Cl (H2 O)]'
_chemical_formula_moiety         'C2 H5 Cl Cu O4'
_chemical_formula_sum            'C2 H5 Cl Cu O4'
_chemical_formula_weight         192.05
_chemical_name_systematic
;
catena-Poly[[aquaglycolatocopper(II)]-\m-chlorido]
;
_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                 109.6320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6296(2)
_cell_length_b                   10.0896(3)
_cell_length_c                   7.4603(2)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      41.36
_cell_measurement_theta_min      2.83
_cell_volume                     540.91(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10874
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_T_max  0.5116
_exptl_absorpt_correction_T_min  0.1893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.035P)^2^+0.0909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2147
_reflns_number_total             2372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2487.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218535
_cod_database_fobs_code          2218535