Bis(di-2-pyridylmethanediol-κ^3^<i>N</i>,<i>O</i>,<i>N</i>')copper(II) bis(tetrafluoridoborate) dihydrate
Brown, Krystal L.; Crundwell, Guy; Westcott, Barry L.; Acta Crystallographica Section E 65 (2009) m642–; doi:10.1107/S1600536809016973

data_2222003
_publ_section_title
;
 Bis(di-2-pyridylmethanediol-\k^3^<i>N</i>,<i>O</i>,<i>N</i>')copper(II)
 bis(tetrafluoridoborate) dihydrate
;
_journal_coeditor_code           FJ2210
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m642
_journal_paper_doi               10.1107/S1600536809016973
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C11 H10 N2 O2)2] (B F4)2, 2H2 O'
_chemical_formula_moiety         'C22 H20 Cu N4 O4 2+, 2(B F4) 2-, 2H2 O'
_chemical_formula_sum            'C22 H24 B2 Cu F8 N4 O6'
_chemical_formula_weight         677.6080
_chemical_name_common
;
Bis(di-2-pyridylmethanediol)copper(II) tetrafluoroborate
;
_chemical_name_systematic
;
Bis(di-2-pyridylmethanediol-\k^3^N,O,N')copper(II)
bis(tetrafluoroidborate) dihydrate
;
_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                 101.160(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8147(2)
_cell_length_b                   14.4225(4)
_cell_length_c                   12.1840(3)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9601
_cell_measurement_theta_min      3.7877
_cell_volume                     1347.26(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXLTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25175
_diffrn_reflns_theta_full        34.72
_diffrn_reflns_theta_max         34.72
_diffrn_reflns_theta_min         3.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK in CrysAlis RED (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5349
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s\^2\^(Fo\^2\^)+(0.0959P)\^2\^+1.0000P]
where P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                4145
_reflns_number_total             5349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2210.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' 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:

'_geom_angle_publ_flag' value 'N' changed to 'n' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222003
_cod_database_fobs_code          2222003