(C6H14N2){Zn[ZnB2P4O15(OH)2]·(C6H13N2)Cl}: A new templated zincoborophosphate
Huang, Ya-Xi; Schäfer, Gerd; Carrillo-Carbrera, Wilder; Borrmann, Horst; Cardoso Gil, Raul; Kniep, Rüdiger; Chemistry of Materials 15 (2003) 4930–4935; doi:10.1021/cm0311224

data_4000339
_publ_section_title
;
 (C6H14N2){Zn[ZnB2P4O15(OH)2]&#x00B7;(C6H13N2)Cl}: A new templated
 zincoborophosphate
;
_journal_issue                   26
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4930
_journal_page_last               4935
_journal_paper_doi               10.1021/cm0311224
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'C24 H58 B4 Cl2 N8 O34 P8 Zn4'
_chemical_formula_weight         1626.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.894(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0426(11)
_cell_length_b                   9.3703(5)
_cell_length_c                   16.1975(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.41
_cell_volume                     2567.9(2)
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'RIGAKU AFC7 CCD'
_diffrn_measurement_method       ?
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20609
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.6550
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+18.0682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                5316
_reflns_number_total             6484
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Changing the space group from '-P 2yab' to '-P 2ybc' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07

 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07

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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000339