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_7700150
_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_moiety
'C62 H42 Co3 N4 O18 [+ solvent = 1.5(C3 H7 N O), 2(H2 O)]'
_chemical_formula_sum            'C66.5 H56.5 Co3 N5.5 O21.5'
_chemical_formula_weight         1453.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc22542h
_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                90
_cell_angle_beta                 131.7038(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8675(12)
_cell_length_b                   15.9546(7)
_cell_length_c                   19.7583(9)
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      3.26
_cell_volume                     6323.4(5)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0605
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23844
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.903
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6178
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+4.6605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3675
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01736d2.cif
_cod_data_source_block           yd341co-15_sq
_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_original_cell_volume        6323.3(5)
_cod_original_formula_sum        'C66.50 H56.50 Co3 N5.50 O21.50'
_cod_database_code               7700150
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4216
_shelx_fab_checksum              69853