One-dimensional copper(II) coordination polymers based on 1,3-bis(pyridin-4-yl)propane and diimine ligands
Bhat, Satish Shantaram; Shivalingegowda, Naveen; Revankar, Vidyanand Krishna; Kawade, Vitthal Ajinath; Butcher, Ray J.; Lokanath, Neratur Krishnappagowda; Acta Crystallographica Section C 75 (2019) 496–503; doi:10.1107/S2053229619004042

data_2021563
_publ_section_title
;
 One-dimensional copper(II) coordination polymers based on
 1,3-bis(pyridin-4-yl)propane and diimine ligands
;
_journal_coeditor_code           SK3718
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              496
_journal_page_last               503
_journal_paper_doi               10.1107/S2053229619004042
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cu (N O3) (C12 H8 N2) (C13 H14 N2) (H2 O)] N O3'
_chemical_formula_moiety         'C25 H24 Cu N5 O4 +, N O3 -'
_chemical_formula_sum            'C25 H24 Cu N6 O7'
_chemical_formula_weight         584.04
_chemical_name_systematic
'<i>catena</i>-Poly[[[aqua(nitrato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-1,3-bis(pyridin-4-yl)propane-\k^2^<i>N</i>:<i>N</i>'] nitrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.140(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0181(8)
_cell_length_b                   15.8775(8)
_cell_length_c                   20.0316(9)
_cell_measurement_reflns_used    6609
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      4.15
_cell_measurement_theta_min      64.33
_cell_volume                     4893.8(4)
_computing_cell_refinement
;
APEX3 (Bruker, 2010)
;
_computing_data_collection
;
APEX3 (Bruker, 2010)
;
_computing_data_reduction
;
APEX3 (Bruker, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41636
_diffrn_reflns_theta_full        64.334
_diffrn_reflns_theta_max         64.334
_diffrn_reflns_theta_min         4.148
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.7283
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         3.142
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+12.1163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                6609
_reflns_number_total             8046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3718sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2021562--2021563.cif.'
_cod_database_code               2021563
_cod_database_fobs_code          2021563
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.728
_shelx_hkl_checksum              75138
_shelx_res_checksum              20942