Isolation and characterisation of a novel thermally stable octahedral bicarbonato complex of bis(2-picolylamine)copper(ii): identification of rare monodentate coordination
Roy Choudhury, Chirantan; Dey, Subrata Kumar; Mitra, Samiran; Gramlich, Volker; Dalton Transactions  (2003) 1059–; doi:10.1039/b300548h

data_7012726
_publ_section_title
;
 Isolation and characterisation of a novel thermally stable octahedral
 bicarbonato complex of bis(2-picolylamine)copper(ii): identification
 of rare monodentate coordination
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1059
_journal_paper_doi               10.1039/b300548h
_journal_year                    2003
_chemical_formula_sum            'C14 H18 Cu N4 O6'
_chemical_formula_weight         401.86
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.39(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.632(7)
_cell_length_b                   8.987(7)
_cell_length_c                   9.997(11)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     765.1(12)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'PICKER STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'PICKER 4-circle Stoe upgrade'
_diffrn_measurement_method       ' \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            785
_diffrn_reflns_theta_max         49.97
_diffrn_reflns_theta_min         5.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0022(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.710
_refine_ls_goodness_of_fit_obs   0.715
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         785
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.710
_refine_ls_restrained_S_obs      0.715
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+2.1415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1174
_refine_ls_wR_factor_obs         0.1160
_reflns_number_observed          760
_reflns_number_total             785
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300548h.txt
_cod_data_source_block           dc15h
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+2.1415P] 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^)+(0.1317P)^2^+2.1415P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012726