Syntheses, crystal structures and magnetic properties of copper(ii) dicyanamide complexes; dinuclear, chain and ladder compounds
Brita Vangdal; Jose Carranza; Francesc Lloret; Miguel Julve; Jorunn Sletten; Journal of the Chemical Society, Dalton Transactions  (2002) 566–574; doi:10.1039/B105981P

data_7702290
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of copper(ii)
 dicyanamide complexes; dinuclear, chain and ladder compounds
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              566
_journal_page_last               574
_journal_paper_doi               10.1039/B105981P
_journal_year                    2002
_chemical_formula_structural     '[Cu1 (C12 H8 N3) (C2 N3) (H2 O)]2'
_chemical_formula_sum            'C14 H10 Cu N6 O3'
_chemical_formula_weight         373.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
'geom when bound to C, difmap when bound to O'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.50(3)
_cell_angle_beta                 97.85(3)
_cell_angle_gamma                96.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2838(15)
_cell_length_b                   10.357(2)
_cell_length_c                   11.003(2)
_cell_measurement_temperature    153(2)
_cell_volume                     726.9(3)
_computing_cell_refinement       'SAINT, version 5.00'
_computing_data_collection       'SMART,version 5.054'
_computing_data_reduction        'SAINT, version 5.00'
_computing_molecular_graphics    'XP, VERSION 4.3, 1992'
_computing_publication_material  'ciftab, sHELDRICK, 1993'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       '2K SMART CCD'
_diffrn_measurement_method       \\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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6562
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number
'50 first frames remeasured at end of experiment'
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.786530'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    '?'riding model''
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0333
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\\s^2^(Fo^2^)+(0.0505P)^2^+0.0302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0853
_refine_ls_wR_factor_obs         0.0807
_reflns_number_observed          3477
_reflns_number_total             4304
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105981p.cif
_cod_data_source_block           cubpcadca
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\\s^2^(Fo^2^)+(0.0505P)^2^+0.0302P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\\s^2^(Fo^2^)+(0.0505P)^2^+0.0302P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7702290