<i>catena</i>-Poly[[dicyanamido(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^]
Kooijman, Huub; Spek, Anthony L.; Albada, Gerard A. van; Reedijk, Jan; Acta Crystallographica Section C 58 (2002) m124–m126; doi:10.1107/S0108270101021515

data_2012502
_publ_section_title
<i>catena</i>-Poly[[dicyanamido(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-dicyanamido-\k^2^<i>N</i>^1^:<i>N</i>^5^]
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m124
_journal_page_last               m126
_journal_paper_doi               10.1107/S0108270101021515
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C2 N3)2 (C12 H12 N2)]'
_chemical_formula_moiety         'C16 H12 Cu N8'
_chemical_formula_structural     'Cu 2+ , 2C2 N3 1- , C12 H12 N2'
_chemical_formula_sum            'C16 H12 Cu N8'
_chemical_formula_weight         379.89
_chemical_name_systematic
;
catena-Poly[[dicyanamido(5,5'-dimethyl-2,2'-bipyridine-N,N')copper(II)]-\m-
dicyanamido-N^1^:N^5^]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.175(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5297(10)
_cell_length_b                   23.628(3)
_cell_length_c                   9.2916(10)
_cell_measurement_reflns_used    569
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1602.8(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .055
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29951
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .33
_refine_diff_density_min         -.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0312P)^2^+1.15P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .070
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                3199
_reflns_number_total             3647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1091.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012502
_cod_database_fobs_code          2012502