A novel 3D Cd(ii) coordination polymer generated via in situ ligand synthesis involving C‒O ester bond formation
Wang, Ji-Jiang; Cao, Zhuang; Wang, Xiao; Tang, Long; Hou, Xiang-Yang; Ju, Ping; Ren, Yi-Xia; Chen, Xiao-Li; Zhang, Yu-Qi; RSC Advances 9 (2019) 307–; doi:10.1039/C8RA06112B

data_7234983
_publ_section_title
;
 A novel 3D Cd(ii) coordination polymer generated via in situ ligand
 synthesis involving C--O ester bond formation
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              307
_journal_paper_doi               10.1039/C8RA06112B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C36 H22 Cu2 N6 O13'
_chemical_formula_weight         873.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                88.645(2)
_cell_angle_beta                 83.015(2)
_cell_angle_gamma                64.759(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5425(11)
_cell_length_b                   9.9857(12)
_cell_length_c                   20.978(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1793.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9504
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.263
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                4533
_reflns_number_total             6614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra06112b2.cif
_cod_data_source_block           t_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234983