Cadmium—1,4-Cyclohexanedicarboxylato Coordination Polymers Bearing Different Di-alkyl-2,2’-bipyridines: Syntheses, Crystal Structures and Photoluminescence Studies
Rosales-Vazquez, Luis D; Sanchez, Victor; Dorazco-Gonzalez, Alejandro; Martínez-Otero, Diego; Garcia-Orozco, Ivan; Morales, Raul Alberto; Jaramillo-Garcia, Jonathan; Tellez-Lopez, Antonio; Dalton Trans.  (2017) –; doi:10.1039/C7DT02376F

data_7044036
_publ_section_title
;
 Cadmium---1,4-Cyclohexanedicarboxylato Coordination Polymers Bearing
 Different Di-alkyl-2,2&#x2019;-bipyridines: Syntheses, Crystal Structures
 and Photoluminescence Studies
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02376F
_journal_year                    2017
_chemical_formula_moiety         'C20 H22 Cd N2 O4, H2 O, C H4 O'
_chemical_formula_sum            'C21 H28 Cd N2 O6'
_chemical_formula_weight         516.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-09 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3664(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5501(5)
_cell_length_b                   15.2993(7)
_cell_length_c                   13.2627(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.35
_cell_volume                     2137.03(17)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         1.934
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+1.2791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4590
_reflns_number_total             4877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02376f2.cif
_cod_data_source_block           mo_035GOI16_0m
_cod_database_code               7044036
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              71004