Joining of trinuclear (CuL)2M (M = MnII and CdII) nodes by 1,3- and 1,4-benzenedicarboxylate linkers: positional isomeric effect on co-crystallization
Dutta, Sabarni; Jana, Subrata; Mahapatra, Prithwish; Bauzá, Antonio; Frontera, Antonio; Ghosh, Ashutosh; CrystEngComm 20 (2018) 6490–; doi:10.1039/C8CE01168K

data_7231507
_publ_section_title
;
 Joining of trinuclear (CuL)2M (M = MnII and CdII) nodes by 1,3- and
 1,4-benzenedicarboxylate linkers: positional isomeric effect on
 co-crystallization
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6490
_journal_paper_doi               10.1039/C8CE01168K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C84 H84 Cd Cu4 N8 O12'
_chemical_formula_weight         1764.20
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.453(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.2826(12)
_cell_length_b                   11.3712(3)
_cell_length_c                   22.6379(9)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.085
_cell_measurement_theta_min      2.532
_cell_volume                     7385.7(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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52666
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.085
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_min         2.532
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             3616.0
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5795
_reflns_number_total             6533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01168k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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 7231504--7231507.cif.
;
_cod_database_code               7231507
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61343