Crystal structure of poly[μ3-hydroxy-(μ5-(5-(2-carboxylatophenoxy)isophthalato-κ6 O 1:O 2:O 3:O 4:O 5,O 6)-(μ2-1,4-di(1H-imidazol-1-yl)butane-κ2 N:N′)dicobalt(II)] hemihydrate, C25H22Co2N4O8.5
Zhao, Ganlin; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 859–861; doi:10.1515/ncrs-2018-0058

data_8106324
_publ_section_title
;
 Crystal structure of
 poly[\m3-hydroxy-(\m5-(5-(2-carboxylatophenoxy)isophthalato-\k6 O 1:O 2:O
 3:O 4:O 5,O 6)-(\m2-1,4-di(1H-imidazol-1-yl)butane-\k2
 N:N&#x2032;)dicobalt(II)] hemihydrate, C25H22Co2N4O8.5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              859
_journal_page_last               861
_journal_paper_doi               10.1515/ncrs-2018-0058
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C25 H23 Co2 N4 O8.50'
_chemical_formula_sum            'C25 H23 Co2 N4 O8.5'
_chemical_formula_weight         633.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.046(3)
_cell_length_b                   45.458(6)
_cell_length_c                   11.4233(16)
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.48
_cell_volume                     9890(2)
_computing_cell_refinement       'APEX2-2008 [15]'
_computing_data_collection       'APEX2-2008 [15]'
_computing_data_reduction        'SAINT- 2008 [15]'
_computing_molecular_graphics    'SHELXTL [16]'
_computing_publication_material  'SHELXTL [16]'
_computing_structure_refinement  'SHELXL-2014/7  [16]'
_computing_structure_solution    'SHELXTL-2008 [16]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0517
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12388
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.476
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008 [15]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0160P)^2^+0.0250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0618
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3465
_reflns_number_total             3983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0058_suppl.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C25 H23 Co2 N4 O8.50'
_cod_database_code               8106324
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.767
_shelx_res_checksum              7176
_shelx_hkl_checksum              83739