<i>catena</i>-Poly[diamminecopper(II)-μ-acetato-<i>O</i>:<i>O</i>'] Tetrafluoroborate
Cronin, Leroy; Harper, Miriam, C; Walton, Paul H.; Lindsay, Chris; Acta Crystallographica Section C 54 (1998) 1255–1257; doi:10.1107/S0108270198004594

data_2007643
_publ_section_title
;
 <i>catena</i>-Poly[diamminecopper(II)-\m-acetato-<i>O</i>:<i>O</i>']
 Tetrafluoroborate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1255
_journal_page_last               1257
_journal_paper_doi               10.1107/S0108270198004594
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu(C2 H3 O2)(NH3)2] , BF4'
_chemical_formula_moiety         'C2 H9 Cu N2 O2 1+, B F4 1-'
_chemical_formula_sum            'C2 H9 B Cu F4 N2 O2'
_chemical_formula_weight         243.46
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.441(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0862(19)
_cell_length_b                   12.576(4)
_cell_length_c                   8.186(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.87
_cell_measurement_theta_min      6.98
_cell_volume                     823.4(4)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corportation, 1994)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       AFC-6S'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1456
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+1.3063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1055
_reflns_number_observed          1271
_reflns_number_total             1451
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1344.cif
_cod_data_source_block           mu1344
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0635P)^2^+1.3063P] 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^)+(0.0635P)^2^+1.3063P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-11-12
Formula fixed to be consistent with given Z value
                 miguel
;
_cod_original_formula_sum            'C4 H18 B2 Cu2 F8 N4 O4'
_cod_original_formula_moiety         '2(C2 H9 Cu N2 O2 1+) , 2(B F4 1-)'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007643