Bis[(2-quinolyl)methanediol-κ^2^<i>N</i>,<i>O</i>](sulfato-κ<i>O</i>)copper(II) dihydrate
Martins, Nuno D.; Silva, Joana A.; Ramos Silva, Manuela; Matos Beja, Ana; Sobral, Abilio J. F. N.; Acta Crystallographica Section E 64 (2008) m394–m394; doi:10.1107/S1600536808001980

data_2217581
_publ_section_title
;Bis[(2-quinolyl)methanediol-\k^2^<i>N</i>,<i>O</i>](sulfato-\k<i>O</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           LH2587
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m394
_journal_page_last               m394
_journal_paper_doi               10.1107/S1600536808001980
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (S O4) (C10 H9 N O2)2], 2H2 O'
_chemical_formula_moiety         'C20 H18 Cu N2 O8 S, 2(H2 O)'
_chemical_formula_sum            'C20 H22 Cu N2 O10 S'
_chemical_formula_weight         546.00
_chemical_name_systematic
;
Bis[(2-quinolyl)methanediol-\k^2^N,O](sulfato-\kO)copper(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.561(3)
_cell_angle_beta                 94.324(3)
_cell_angle_gamma                111.305(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6065(3)
_cell_length_b                   8.8747(4)
_cell_length_c                   17.5035(9)
_cell_measurement_reflns_used    4898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.38
_cell_volume                     1077.76(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18073
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          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^)+(0.0404P)^2^+0.5543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3972
_reflns_number_total             5289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2587.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 
;
_cod_database_code               2217581
_cod_database_fobs_code          2217581