Crystal structure of hexaaquocobalt(II) piperazinium hexafluorogallate(III) chloride, [Co(H2O)6)][C4H12N2][GaF6]Cl
Ya-Wei Yun; Ping Yang; Wei-He Han; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 639–; doi:

data_8102559
_publ_section_title
;
 Crystal structure of hexaaquocobalt(II) piperazinium
 hexafluorogallate(III) chloride, [Co(H2O)6)][C4H12N2][GaF6]Cl
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              639
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'Co H12 O6, C4 H12 N2, F6 Ga, Cl'
_chemical_formula_sum            'C4 H24 Cl Co F6 Ga N2 O6'
_chemical_formula_weight         474.35
_chemical_name_systematic
;
Hexaaquocobalt(II) piperazinium 
hexafluorogallate(III) chloride,
[C~4~H~12~N~2~][Co(H~2~O)~6~)][GaF~6~]Cl
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.439(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7574(17)
_cell_length_b                   15.028(4)
_cell_length_c                   9.697(3)
_cell_measurement_reflns_used    2005
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.71
_cell_volume                     825.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5996
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.4034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1228
_reflns_number_total             1595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2773.cff
_cod_data_source_block           b
_cod_depositor_comments
;
 Removing the'_geom_hbond_publ_flag' data item from the '_geom_hbond' loop
 since values were not provided for this data item.

 Antanas Vaitkus,
 2017-03-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               8102559