Synthesis, structural characterization and thermal properties of a new copper(II) one-dimensional coordination polymer based on bridging <i>N</i>,<i>N</i>'-bis(2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine and dicyanamide ligands
Hopa, Cigdem; Cokay, Ismail; Acta Crystallographica Section C 72 (2016) 149–154; doi:10.1107/S2053229616000978

data_2020404
_publ_section_title
;
 Synthesis, structural characterization and thermal properties of a new
 copper(II) one-dimensional coordination polymer based on bridging
 <i>N</i>,<i>N</i>'-bis(2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine
 and dicyanamide ligands
;
_journal_coeditor_code           LF3025
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              149
_journal_page_last               154
_journal_paper_doi               10.1107/S2053229616000978
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu2 (C19 H20 N2 O2) (C2 N3)2]'
_chemical_formula_moiety         'C23 H20 Cu2 N8 O2'
_chemical_formula_sum            'C23 H20 Cu2 N8 O2'
_chemical_formula_weight         567.55
_chemical_name_common            'Cu complex'
_chemical_name_systematic
<i>catena</i>-Poly[[[\m~2~-<i>N</i>,<i>N</i>'-bis(2-oxidobenzylidene)-2,2-dimethylpropane-1,3-diamine-1:2\k^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>']dicopper]-di-\m-dicyanamido-1:2'\k^2^<i>N</i>^1^:<i>N</i>^5^;2:1'\k^2^<i>N</i>^1^:<i>N</i>^5^]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.725(2)
_cell_angle_beta                 87.397(2)
_cell_angle_gamma                78.487(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1140(3)
_cell_length_b                   10.1578(4)
_cell_length_c                   11.9844(4)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      28.3153
_cell_measurement_theta_min      4.4123
_cell_volume                     1151.91(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury
(Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII QUAZAR three-circle'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19441
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.9123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                4672
_reflns_number_total             5252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3025sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020404.cif.'
_cod_database_code               2020404
_cod_database_fobs_code          2020404