Understanding metal‒ligand interactions in coordination polymers using Hirshfeld surface analysis
Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619005874

data_2021635
_publ_section_title
;
 Understanding metal--ligand interactions in coordination polymers using
 Hirshfeld surface analysis
;
_journal_coeditor_code           OV3127
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005874
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C8 H3 N O6) (C12 H8 N2)], 3H2 O'
_chemical_formula_moiety         'C20 H11 Cu N3 O6, 3(H2 O)'
_chemical_formula_sum            'C20 H17 Cu N3 O9'
_chemical_formula_weight         506.91
_chemical_name_systematic
'<i>catena</i>-Poly[[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-4-nitrophthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^] trihydrate]'
_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   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.963(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6652(12)
_cell_length_b                   6.6975(3)
_cell_length_c                   18.6763(12)
_cell_measurement_reflns_used    3666
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.7000
_cell_measurement_theta_min      3.7550
_cell_volume                     2004.2(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics    'PROGRAM FOR GRAPHICS?'
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         2.542
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.672
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4952
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.3946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                3508
_reflns_number_total             4952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3127sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021635
_cod_database_fobs_code 2021635