A Novel Coordination Polymer based on a New Multidentate Ligand: Synthesis, Structure and Properties
He, Yuan-Chun; Zhang, Jie; Xiao, Li-Yuan; Yuan, Zi-Han; Yu, Yang; Wang, Yan; Zhu, Kunlei; Kan, Wei-Qiu; CrystEngComm  (2019) –; doi:10.1039/C9CE01307E

data_7234508
_publ_section_title
;
 A Novel Coordination Polymer based on a New Multidentate Ligand:
 Synthesis, Structure and Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01307E
_journal_year                    2019
_chemical_formula_moiety         'C20 H16 Cu N2 O7'
_chemical_formula_sum            'C20 H16 Cu N2 O7'
_chemical_formula_weight         459.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL-2018/3
_audit_update_record
;
2019-10-06 deposited with the CCDC.    2019-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.510(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3980(8)
_cell_length_b                   12.7610(4)
_cell_length_c                   8.5510(3)
_cell_measurement_reflns_used    4298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1291
_cell_measurement_theta_min      3.0439
_cell_volume                     1860.28(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+1.0008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2588
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01307e1.cif
_cod_data_source_block           shelx
_cod_database_code               7234508
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.801
_shelx_res_checksum              49975