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_7702291
_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 (C10 H8 N2) (C2 N3)2]n'
_chemical_formula_sum            'C14 H8 Cu N8'
_chemical_formula_weight         351.82
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.307(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6391(10)
_cell_length_b                   17.165(2)
_cell_length_c                   10.4638(13)
_cell_measurement_temperature    153(2)
_cell_volume                     1414.1(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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6199
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number
'50 first frames remeasured at end of data collection'
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.752912'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_obs          0.0220
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_obs         0.0537
_reflns_number_observed          3173
_reflns_number_total             3434
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105981p.cif
_cod_data_source_block           cubpydca
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] 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^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7702291