Crystal structure of catena-poly[(μ3-5-carboxy-2-(pyridin-4-yl)benzoato-κ5 O,O′:O′′,O′′′:O′′′)(1,10-phenanthroline-κ2 N,N′)cadmium(II)], C100H60N12O16Cd4
Song, Wei; Xu, Xue-Li; Yang, Yan-Ju; Li, Shi-Hui; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 755–756; doi:10.1515/ncrs-2017-0299

data_8106285
_publ_section_title
;
 Crystal structure of
 catena-poly[(\m3-5-carboxy-2-(pyridin-4-yl)benzoato-\k5
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;:O&#x2032;&#x2032;&#x2032;)(1,10-phenanthroline-\k2
 N,N&#x2032;)cadmium(II)], C100H60N12O16Cd4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              755
_journal_page_last               756
_journal_paper_doi               10.1515/ncrs-2017-0299
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety
;
4(C25 H15 Cd N3 O4)
;
_chemical_formula_sum            'C100 H60 Cd4 N12 O16'
_chemical_formula_weight         2135.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.774(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.2654(5)
_cell_length_b                   11.1493(3)
_cell_length_c                   17.3039(4)
_cell_measurement_reflns_used    22427
_cell_measurement_temperature    289.23(10)
_cell_measurement_theta_max      26.6630
_cell_measurement_theta_min      3.8320
_cell_volume                     4064.95(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.23(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36599
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.25
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc 
calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+3.1385P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                3465
_reflns_number_total             3728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0299_suppl.cif
_cod_data_source_block           10162
_cod_original_cell_volume        4064.96(18)
_cod_database_code               8106285
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21