A 1:1 cocrystal of di-μ-chloro-bis{[<i>N</i>-(1-hydroxybut-2-yl)salicylideneiminato-<i>N</i>,<i>O</i>,<i>O</i>']copper(II)} monohydrate and its methanol solvate
Maniukiewicz, Waldemar; Bukowska-Strzyżewska, Maria; Acta Crystallographica Section C 56 (2000) 562–563; doi:10.1107/S0108270100002559

data_2010880
_publ_section_title
;A 1:1 cocrystal of
 di-\m-chloro-bis{[<i>N</i>-(1-hydroxybut-2-yl)salicylideneiminato-<i>N</i>,<i>O</i>,<i>O</i>']copper(II)}
 monohydrate and its methanol solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              562
_journal_page_last               563
_journal_paper_doi               10.1107/S0108270100002559
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'[Cu2 Cl2 (C11 H14 N O2)2].C H4 O, [Cu2 Cl2 (C11 H14 N O2)2].H2 O'
_chemical_formula_structural
'C22 H28 Cl2 Cu2 N2 O4, C H4 O and C22 H28 Cl2 Cu2 N2 O4, H2 O'
_chemical_formula_sum            'C45 H62 Cl4 Cu4 N4 O10'
_chemical_formula_weight         1214.94
_chemical_name_systematic
;
Di-\m-chlorobis[N-2-hydroxybuthyl)salicylideneiminato-N,O,O'copper(II)]
methanol hydrate (1/1/1).
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.10(2)
_cell_angle_beta                 71.71(2)
_cell_angle_gamma                69.93(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8770(10)
_cell_length_b                   15.079(2)
_cell_length_c                   16.212(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2628.4(8)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1990) '
_computing_data_reduction        'SHELXTL/PC XDISK (Sheldrick, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .929
_diffrn_measured_fraction_theta_max .929
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0179
_diffrn_reflns_av_sigmaI/netI    .0283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9070
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  .573
_exptl_absorpt_correction_T_min  .495
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      1.55(3)
_exptl_crystal_density_method    'flotation in CH~3~I/CCl~4~'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         .722
_refine_diff_density_min         -.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          .0549
_refine_ls_R_factor_gt           .0458
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0604P)^2^+2.9616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1186
_reflns_number_gt                7583
_reflns_number_total             8666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0604P)^2^+2.9616P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0604P)^2^+2.9616P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2628.4(6)
_cod_database_code               2010880
_cod_database_fobs_code          2010880