<i>trans</i>-Diaquabis(2-thienyl 2-pyridyl ketone-<i>O</i>,<i>N</i>)copper(II) Tetrafluoroborate
Sommerer, Shaun O.; Friebe, Timothy L.; Jircitano, Alan J.; MacBeth, Cora E.; Abboud, Khalil A.; Acta Crystallographica Section C 54 (1998) 178–179; doi:10.1107/S0108270197014728

data_2007014
_publ_section_title
;
 <i>trans</i>-Diaquabis(2-thienyl 2-pyridyl
 ketone-<i>O</i>,<i>N</i>)copper(II) Tetrafluoroborate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              178
_journal_page_last               179
_journal_paper_doi               10.1107/S0108270197014728
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C10 H7 N1 O1 S1)2 (H2 O1)2] [B F4]2'
_chemical_formula_moiety         'C20 H18 B2 Cu1 F8 N2 O4 S2'
_chemical_formula_structural     '((C10 H7 N O S)2 (H2 O)2) Cu 2+, (B F4 -)2'
_chemical_formula_sum            'C20 H18 B2 Cu F8 N2 O4 S2'
_chemical_formula_weight         651.64
_chemical_name_systematic
;
trans-Diaquobis(2-thienyl 2-pyridyl ketone-O, N)copper(II) tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0367(2)
_cell_length_b                   12.2343(4)
_cell_length_c                   15.1467(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1269.50(7)
_computing_cell_refinement       'SMART CCD software'
_computing_data_collection       'SMART CCD software (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'ORTEX5 (McArdle, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5899
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   'integration (SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      1.670(10)
_exptl_crystal_density_method    'flotation in hexane/1,2-dibromopropane'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0683P)^2^+2.8678P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.153
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                2537
_reflns_number_total             2790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1082.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007014