Structural variation of transition metal coordination polymers based on bent carboxylate and flexible spacer ligand: polymorphism, gas adsorption and SC-SC transmetallation
Pal, Arun; Chand, Santanu; Senthilkumar, S.; Neogi, Subhadip; Das, Madhab C.; CrystEngComm 18 (2016) 4323–; doi:10.1039/C6CE00151C

data_7224284
_publ_section_title
;
 Structural variation of transition metal coordination polymers based on
 bent carboxylate and flexible spacer ligand: polymorphism, gas adsorption
 and SC-SC transmetallation
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4323
_journal_paper_doi               10.1039/C6CE00151C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C30 H27 Cd N5 O6'
_chemical_formula_weight         665.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-11 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.244(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.499(5)
_cell_length_b                   12.841(5)
_cell_length_c                   16.771(5)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.0
_cell_volume                     2965.5(18)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34781
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.8585
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0682P)^2^+8.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                3735
_reflns_number_total             5192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00151c2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224279--7224285.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7224284