Crystal structure of diaqua-bis(1,10-phenanthroline-κ 2 N,N′)-bis(1,7-dicarba-closo-dodecaborane-1,7-dicarboxylato-κ 3 O,O′:O′′) dicobalt(II) — ethanol (1/1), C34H46B20Co2N4O11
Xin, Wang; Jinglan, Kan; Liguo, Yang; Yongsheng, Niu; Haixiang, Song; Dayong, Tian; Linna, Gao; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 299–301; doi:10.1515/ncrs-2018-0354

data_8105623
_publ_section_title
;
 Crystal structure of diaqua-bis(1,10-phenanthroline-\k 2
 N,N&#x2032;)-bis(1,7-dicarba-closo-dodecaborane-1,7-dicarboxylato-\k 3
 O,O&#x2032;:O&#x2032;&#x2032;) dicobalt(II) --- ethanol (1/1),
 C34H46B20Co2N4O11
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              299
_journal_page_last               301
_journal_paper_doi               10.1515/ncrs-2018-0354
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C34 H46 B20 Co2 N4 O11'
_chemical_formula_weight         1020.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                61.136(11)
_cell_angle_beta                 85.699(10)
_cell_angle_gamma                67.497(11)
_cell_formula_units_Z            1
_cell_length_a                   10.372(11)
_cell_length_b                   11.920(12)
_cell_length_c                   12.141(13)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8135
_cell_measurement_theta_min      20513
_cell_volume                     1203(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6034
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.513
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.890
_exptl_transmission_factor_min   0.754
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+1.0002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3319
_reflns_number_total             4157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0354_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105623
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.890