Crystal structure of catena-poly[aqua(dicyanoazanido-2κN-μ2-dicyanoazanido-1κN:2κN′)(μ2-2-methoxy-6-(((2-((3-methoxy-2-oxidobenzylidene)amino)ethyl)imino)methyl)phenolato-1κ2N,N′,2κ2O,O′,1κ2O′′,O′′′:2κ2O′′,O′′′)cadmium(II)copper(II)], C22H20CdCuN8O5
Liu, Yuhai; Li, Weihua; Lu, Hui; Sun, Jianhua; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 665–667; doi:10.1515/ncrs-2015-0237

data_8106970
_publ_section_title
;
 Crystal structure of
 catena-poly[aqua(dicyanoazanido-2\kN-\m2-dicyanoazanido-1\kN:2\kN&#x2032;)(\m2-2-methoxy-6-(((2-((3-methoxy-2-oxidobenzylidene)amino)ethyl)imino)methyl)phenolato-1\k2N,N&#x2032;,2\k2O,O&#x2032;,1\k2O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;:2\k2O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)cadmium(II)copper(II)],
 C22H20CdCuN8O5
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              665
_journal_page_last               667
_journal_paper_doi               10.1515/ncrs-2015-0237
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C22 H20 Cd Cu N8 O5'
_chemical_formula_sum            'C22 H20 Cd Cu N8 O5'
_chemical_formula_weight         652.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 118.323(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6729(7)
_cell_length_b                   18.9327(13)
_cell_length_c                   15.0121(8)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.392
_cell_volume                     2420.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24226
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.6718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                4292
_reflns_number_total             4498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0237_suppl.cif
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106970