<i>catena</i>-Poly[[[aqua(2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ<i>O</i>^3^,<i>O</i>^4^)copper(II)]-μ-chloro] monohydrate]
Odoko, Mamiko; Yamamoto, Kyouta; Okabe, Nobuo; Acta Crystallographica Section C 58 (2002) m506–m508; doi:10.1107/S0108270102015226

data_2012997
_publ_section_title
;<i>catena</i>-Poly[[[aqua(2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-\k<i>O</i>^3^,<i>O</i>^4^)copper(II)]-\m-chloro]
 monohydrate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m506
_journal_page_last               m508
_journal_paper_doi               10.1107/S0108270102015226
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C6 H5 O3) Cl (H2 O)], H2 O'
_chemical_formula_moiety         'C6 H7 Cl Cu O4, H2 O'
_chemical_formula_sum            'C6 H9 Cl Cu O5'
_chemical_formula_weight         260.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.38(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.163(2)
_cell_length_b                   18.604(2)
_cell_length_c                   7.357(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     899.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1992)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2302
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.709
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.0047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2069
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0270P)^2^+0.3833P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                1778
_reflns_number_total             2069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1078.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 2yab '
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2012997
_cod_database_fobs_code          2012997