Structural diversity, magnetic property, or luminescence sensing of Co(ii) and Cd(ii) coordination polymers derived from designed 3,3'-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid.
Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10220–10234; doi:10.1039/c9dt01736d

data_7700152
_publ_section_title
;
 Structural diversity, magnetic property, or luminescence sensing of
 Co(ii) and Cd(ii) coordination polymers derived from designed
 3,3'-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10220
_journal_page_last               10234
_journal_paper_doi               10.1039/c9dt01736d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C33 H22 Cd N4 O8'
_chemical_formula_weight         714.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-22 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                111.600(8)
_cell_angle_beta                 107.093(8)
_cell_angle_gamma                97.355(9)
_cell_formula_units_Z            2
_cell_length_a                   10.450(2)
_cell_length_b                   12.239(3)
_cell_length_c                   12.888(3)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.67
_cell_measurement_theta_min      3.04
_cell_volume                     1412.2(6)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54105
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.396
_diffrn_reflns_theta_min         3.038
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7471
_exptl_transmission_factor_min   0.6942
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         13659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9954
_reflns_number_total             13659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01736d2.cif
_cod_data_source_block           cd+z19-2_pl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700150--7700154.cif.
;
_cod_database_code               7700152
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29244