Structural modification in bimetallic Ru(iii)‒Co(ii) metal‒organic frameworks
Li, Shenshen; Chen, Yu-Sheng; Mulfort, Karen L.; CrystEngComm 17 (2015) 1005–; doi:10.1039/C4CE02064B

data_7219167
_publ_section_title
;
 Structural modification in bimetallic Ru(iii)--Co(ii) metal--organic
 frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1005
_journal_paper_doi               10.1039/C4CE02064B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C180 H196 Co3 N18 O124 Ru24'
_chemical_formula_weight         7198.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-10-13 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.920(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   55.289(13)
_cell_length_b                   28.916(5)
_cell_length_c                   17.468(3)
_cell_measurement_temperature    100(2)
_cell_volume                     27778(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.431
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_wavelength     0.44487
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.431
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            83400
_diffrn_reflns_point_group_measured_fraction_full 0.431
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        15.481
_diffrn_reflns_theta_max         11.688
_diffrn_reflns_theta_min         0.867
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             7062
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00098(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      2.028
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3530
_refine_ls_wR_factor_ref         0.3774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6545
_reflns_number_total             11069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02064b2.cif
_cod_data_source_block           RuCo-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219166--7219167.cif.
;
_cod_database_code               7219167
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2014-3