Chlorobis[4,4-bis(hydroxymethyl)-2-(2-pyridyl)-4,5-dihydrooxazole-<i>N</i>,<i>N</i>']copper(II) chloride hemihydrate
Koman, Marian; Seglá, Peter; Jamnický, Miroslav; Glowiak, Tadeusz; Acta Crystallographica Section C 56 (2000) 554–555; doi:10.1107/S0108270100001633

data_2010887
_publ_section_title
;Chlorobis[4,4-bis(hydroxymethyl)-2-(2-pyridyl)-4,5-dihydrooxazole-<i>N</i>,<i>N</i>']copper(II)
 chloride hemihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              554
_journal_page_last               555
_journal_paper_doi               10.1107/S0108270100001633
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[CuCl(C10 H12 N2 O3 )2 ]Cl , 0.5H2 O'
_chemical_formula_moiety         'C20 H24 Cl Cu N4 O6 + , Cl - , 0.5H2 O'
_chemical_formula_structural     '[CuCl(pyoxaL^1^)~2~]Cl.1/2H~2~O'
_chemical_formula_sum            'C20 H25 Cl2 Cu N4 O6.5'
_chemical_formula_weight         559.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.995(4)
_cell_length_b                   16.601(3)
_cell_length_c                   16.879(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      4.1
_cell_volume                     4587.6(19)
_computing_cell_refinement       'SYNTEX P2~1~ software'
_computing_data_collection       'SYNTEX P2~1~ software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0208
_diffrn_reflns_av_sigmaI/netI    .0876
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5869
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  .650
_exptl_absorpt_correction_T_min  .565
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      1.62
_exptl_crystal_density_method    'flotation in C6 H6 /CHBr3 '
_exptl_crystal_description       'rectanglular prism'
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .35
_refine_diff_density_max         .219
_refine_diff_density_min         -.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .804
_refine_ls_R_factor_all          .0632
_refine_ls_R_factor_gt           .0284
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0057P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0518
_reflns_number_gt                3284
_reflns_number_total             5109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1397.cif
_cod_data_source_block           I
_cod_original_cell_volume        4587.6(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H25 Cl2 Cu1 N4 O6.5'
_cod_database_code               2010887
_cod_database_fobs_code          2010887